GENERAL INFO

Title: 000145022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79630
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: -897.755009350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3643 -4.7287 -1.8127 6.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7688 -76.3165 -83.5559 12.2372 -0.1901 -0.4634

JOB |

Energies

Energy Value Units
SCF Done: -897.755022383 Eh
Zero-point correction 0.192593 Eh
Thermal correction to Energy 0.202971 Eh
Thermal correction to Enthalpy 0.203916 Eh
Thermal correction to Gibbs Free Energy 0.157046 Eh
Sum of electronic and zero-point Energies -897.562430 Eh
Sum of electronic and thermal Energies -897.552051 Eh
Sum of electronic and thermal Enthalpies -897.551107 Eh
Sum of electronic and thermal Free Energies -897.597977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6473 4.4913 -1.7094 6.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8922 -74.7823 -83.4522 10.3068 0.8901 0.1656

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