GENERAL INFO

Title: piperophos_CONF1403_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369348
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H28NO3PS2
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: -1968.97970066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 3.5409 2.3570 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9203 -152.5490 -164.7952 9.6220 5.7588 -6.6578

JOB |

Energies

Energy Value Units
SCF Done: -1968.97970066 Eh
Zero-point correction 0.420340 Eh
Thermal correction to Energy 0.445595 Eh
Thermal correction to Enthalpy 0.446539 Eh
Thermal correction to Gibbs Free Energy 0.362012 Eh
Sum of electronic and zero-point Energies -1968.559361 Eh
Sum of electronic and thermal Energies -1968.534106 Eh
Sum of electronic and thermal Enthalpies -1968.533162 Eh
Sum of electronic and thermal Free Energies -1968.617688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 3.5409 2.3570 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9204 -152.5490 -164.7952 9.6220 5.7588 -6.6578

JOB |

Energies

Energy Value Units
SCF Done: -1968.97970066 Eh

Energy Value Units
HF -1968.9797007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 3.5409 2.3570 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9203 -152.5490 -164.7952 9.6220 5.7588 -6.6578

JOB |

Energies

Energy Value Units
SCF Done: -1968.97970066 Eh

Energy Value Units
HF -1968.9797007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 3.5409 2.3570 4.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9203 -152.5490 -164.7952 9.6220 5.7588 -6.6578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1969.07303688 Eh

Energy Value Units
HF -1969.0730369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4996 3.4831 2.1671 4.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5220 -152.0485 -163.7708 9.4823 6.1246 -6.5364

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