GENERAL INFO

Title: 000138738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1 S 1
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: -822.719813559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4733 -4.0364 -1.0384 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6404 -74.7775 -74.3301 -10.4247 -1.0868 -3.8764

JOB |

Energies

Energy Value Units
SCF Done: -822.719805946 Eh
Zero-point correction 0.184120 Eh
Thermal correction to Energy 0.195678 Eh
Thermal correction to Enthalpy 0.196622 Eh
Thermal correction to Gibbs Free Energy 0.145843 Eh
Sum of electronic and zero-point Energies -822.535686 Eh
Sum of electronic and thermal Energies -822.524128 Eh
Sum of electronic and thermal Enthalpies -822.523184 Eh
Sum of electronic and thermal Free Energies -822.573963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4569 -4.0131 1.1606 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1520 -74.5725 -74.5447 9.2282 -1.1525 3.7020

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