GENERAL INFO

Title: 000006812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 3 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: -1008.58934076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5433 -1.1985 1.2450 4.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5927 -76.2354 -95.3375 1.9299 6.6845 4.8973

JOB |

Energies

Energy Value Units
SCF Done: -1008.58933475 Eh
Zero-point correction 0.154770 Eh
Thermal correction to Energy 0.167260 Eh
Thermal correction to Enthalpy 0.168205 Eh
Thermal correction to Gibbs Free Energy 0.115896 Eh
Sum of electronic and zero-point Energies -1008.434565 Eh
Sum of electronic and thermal Energies -1008.422074 Eh
Sum of electronic and thermal Enthalpies -1008.421130 Eh
Sum of electronic and thermal Free Energies -1008.473439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5645 0.9535 1.3730 4.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3642 -76.1532 -95.9964 3.0755 -6.4162 -3.9831

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