GENERAL INFO

Title: Thiofanox_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387792
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18N2O2S
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: -1012.15059653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 3.7538 1.4166 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5035 -96.0899 -92.8264 7.0659 7.4871 -2.9174

JOB |

Energies

Energy Value Units
SCF Done: -1012.15059653 Eh
Zero-point correction 0.269739 Eh
Thermal correction to Energy 0.287248 Eh
Thermal correction to Enthalpy 0.288192 Eh
Thermal correction to Gibbs Free Energy 0.223211 Eh
Sum of electronic and zero-point Energies -1011.880858 Eh
Sum of electronic and thermal Energies -1011.863348 Eh
Sum of electronic and thermal Enthalpies -1011.862404 Eh
Sum of electronic and thermal Free Energies -1011.927386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 3.7538 1.4166 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5035 -96.0899 -92.8264 7.0659 7.4871 -2.9174

JOB |

Energies

Energy Value Units
SCF Done: -1012.15059653 Eh

Energy Value Units
HF -1012.1505965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 3.7538 1.4165 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5035 -96.0899 -92.8264 7.0659 7.4871 -2.9174

JOB |

Energies

Energy Value Units
SCF Done: -1012.15059653 Eh

Energy Value Units
HF -1012.1505965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 3.7538 1.4165 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5035 -96.0899 -92.8264 7.0659 7.4871 -2.9174

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1012.19738461 Eh

Energy Value Units
HF -1012.1973846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7294 3.6336 1.3673 4.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5458 -95.7695 -92.5644 6.9122 7.3386 -2.8250

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