GENERAL INFO

Title: Thiofanox_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387789
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: -1012.15133028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9020 -3.6915 -1.4598 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4190 -95.0833 -93.8058 5.3155 8.7209 -1.9146

JOB |

Energies

Energy Value Units
SCF Done: -1012.15133028 Eh
Zero-point correction 0.269723 Eh
Thermal correction to Energy 0.287204 Eh
Thermal correction to Enthalpy 0.288148 Eh
Thermal correction to Gibbs Free Energy 0.223158 Eh
Sum of electronic and zero-point Energies -1011.881607 Eh
Sum of electronic and thermal Energies -1011.864126 Eh
Sum of electronic and thermal Enthalpies -1011.863182 Eh
Sum of electronic and thermal Free Energies -1011.928172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9020 -3.6915 -1.4598 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4191 -95.0833 -93.8058 5.3155 8.7209 -1.9146

JOB |

Energies

Energy Value Units
SCF Done: -1012.15133028 Eh

Energy Value Units
HF -1012.1513303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9020 -3.6915 -1.4598 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4190 -95.0833 -93.8058 5.3155 8.7209 -1.9146

JOB |

Energies

Energy Value Units
SCF Done: -1012.15133028 Eh

Energy Value Units
HF -1012.1513303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9020 -3.6915 -1.4598 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4190 -95.0833 -93.8058 5.3155 8.7209 -1.9146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1012.19828703 Eh

Energy Value Units
HF -1012.198287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9560 -3.5754 -1.3970 4.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4299 -94.7605 -93.5302 5.2172 8.4707 -1.8721

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