GENERAL INFO

Title: Sulfotep_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387859
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H20O5P2S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2172.61349782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 2.0891 2.8858 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4883 -134.0739 -131.1759 13.1946 1.1092 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -2172.61349782 Eh
Zero-point correction 0.296603 Eh
Thermal correction to Energy 0.319450 Eh
Thermal correction to Enthalpy 0.320394 Eh
Thermal correction to Gibbs Free Energy 0.242024 Eh
Sum of electronic and zero-point Energies -2172.316894 Eh
Sum of electronic and thermal Energies -2172.294048 Eh
Sum of electronic and thermal Enthalpies -2172.293104 Eh
Sum of electronic and thermal Free Energies -2172.371473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 2.0891 2.8858 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4883 -134.0739 -131.1759 13.1946 1.1092 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -2172.61349782 Eh

Energy Value Units
HF -2172.6134978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 2.0891 2.8858 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4883 -134.0739 -131.1759 13.1946 1.1092 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -2172.61349782 Eh

Energy Value Units
HF -2172.6134978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 2.0891 2.8858 4.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4883 -134.0739 -131.1759 13.1946 1.1092 0.0345

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2172.73855931 Eh

Energy Value Units
HF -2172.7385593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9114 1.9815 2.8247 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6885 -133.7873 -129.9524 12.9832 0.5757 0.0949

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