GENERAL INFO

Title: 000288506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O3S
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: -1122.91110982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2101 6.0031 0.0001 6.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4704 -107.4911 -106.4593 -3.8882 0.0005 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1122.91111019 Eh
Zero-point correction 0.174264 Eh
Thermal correction to Energy 0.188630 Eh
Thermal correction to Enthalpy 0.189575 Eh
Thermal correction to Gibbs Free Energy 0.132027 Eh
Sum of electronic and zero-point Energies -1122.736846 Eh
Sum of electronic and thermal Energies -1122.722480 Eh
Sum of electronic and thermal Enthalpies -1122.721536 Eh
Sum of electronic and thermal Free Energies -1122.779084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2137 -6.0029 -0.0001 6.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3727 -106.0705 -106.4593 2.4364 -0.0005 -0.0020

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