GENERAL INFO

Title: 000021231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2 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: -897.915372011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 0.3561 -0.7412 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4756 -79.1429 -80.7935 -3.2202 10.2115 7.1432

JOB |

Energies

Energy Value Units
SCF Done: -897.915337096 Eh
Zero-point correction 0.190761 Eh
Thermal correction to Energy 0.202585 Eh
Thermal correction to Enthalpy 0.203529 Eh
Thermal correction to Gibbs Free Energy 0.151717 Eh
Sum of electronic and zero-point Energies -897.724576 Eh
Sum of electronic and thermal Energies -897.712752 Eh
Sum of electronic and thermal Enthalpies -897.711808 Eh
Sum of electronic and thermal Free Energies -897.763620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2820 -0.2816 -0.7991 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0280 -77.5745 -83.8768 -0.3797 -8.6648 -7.5481

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