GENERAL INFO

Title: 000220255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133601
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: -1122.74962465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1354 -0.0157 3.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0695 -120.6357 -116.4731 0.0003 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1122.74962465 Eh
Zero-point correction 0.173300 Eh
Thermal correction to Energy 0.186203 Eh
Thermal correction to Enthalpy 0.187147 Eh
Thermal correction to Gibbs Free Energy 0.134214 Eh
Sum of electronic and zero-point Energies -1122.576324 Eh
Sum of electronic and thermal Energies -1122.563422 Eh
Sum of electronic and thermal Enthalpies -1122.562478 Eh
Sum of electronic and thermal Free Energies -1122.615411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1354 -0.0147 3.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0695 -119.5246 -116.4731 0.0000 0.0001 -0.0023

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