GENERAL INFO

Title: 000144257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -935.815902933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7448 -1.0720 -5.4502 6.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1813 -82.8085 -91.5721 1.0915 13.1770 -1.5374

JOB |

Energies

Energy Value Units
SCF Done: -935.815868702 Eh
Zero-point correction 0.191914 Eh
Thermal correction to Energy 0.205438 Eh
Thermal correction to Enthalpy 0.206382 Eh
Thermal correction to Gibbs Free Energy 0.151146 Eh
Sum of electronic and zero-point Energies -935.623955 Eh
Sum of electronic and thermal Energies -935.610431 Eh
Sum of electronic and thermal Enthalpies -935.609487 Eh
Sum of electronic and thermal Free Energies -935.664723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7675 1.4115 5.3569 6.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8615 -82.9384 -91.1228 -2.2633 -11.9527 -1.7175

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