GENERAL INFO

Title: 000287574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -746.682559512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6996 1.7865 -0.0354 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5816 -67.3606 -61.5884 12.6085 4.3306 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -746.682557872 Eh
Zero-point correction 0.176166 Eh
Thermal correction to Energy 0.186246 Eh
Thermal correction to Enthalpy 0.187190 Eh
Thermal correction to Gibbs Free Energy 0.140035 Eh
Sum of electronic and zero-point Energies -746.506392 Eh
Sum of electronic and thermal Energies -746.496312 Eh
Sum of electronic and thermal Enthalpies -746.495368 Eh
Sum of electronic and thermal Free Energies -746.542523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 -1.7932 0.0868 1.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7960 -67.8923 -61.4119 -13.2661 -3.9637 -1.1760

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