GENERAL INFO

Title: 000059541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -857.493157402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4686 -1.2432 2.8025 3.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4234 -67.5550 -77.1237 -2.4358 5.5703 5.4301

JOB |

Energies

Energy Value Units
SCF Done: -857.493138830 Eh
Zero-point correction 0.140323 Eh
Thermal correction to Energy 0.151108 Eh
Thermal correction to Enthalpy 0.152052 Eh
Thermal correction to Gibbs Free Energy 0.100441 Eh
Sum of electronic and zero-point Energies -857.352816 Eh
Sum of electronic and thermal Energies -857.342031 Eh
Sum of electronic and thermal Enthalpies -857.341087 Eh
Sum of electronic and thermal Free Energies -857.392698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5001 2.4984 1.7510 3.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9348 -74.1890 -69.7958 4.5449 3.1115 -6.5339

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