GENERAL INFO

Title: 000272250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2S
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: -820.435421604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4360 2.0979 0.7643 7.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2658 -63.6261 -70.7622 4.8866 -1.5583 -5.3934

JOB |

Energies

Energy Value Units
SCF Done: -820.435411488 Eh
Zero-point correction 0.156309 Eh
Thermal correction to Energy 0.166186 Eh
Thermal correction to Enthalpy 0.167130 Eh
Thermal correction to Gibbs Free Energy 0.121207 Eh
Sum of electronic and zero-point Energies -820.279103 Eh
Sum of electronic and thermal Energies -820.269225 Eh
Sum of electronic and thermal Enthalpies -820.268281 Eh
Sum of electronic and thermal Free Energies -820.314204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5429 1.7104 -0.6771 7.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8220 -63.2564 -70.4551 -3.1338 -1.6605 5.5870

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