GENERAL INFO

Title: 000245044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O2S
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: -1047.74761328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3574 4.1090 0.0005 4.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4583 -99.9780 -104.4165 2.2843 0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1047.74760486 Eh
Zero-point correction 0.170089 Eh
Thermal correction to Energy 0.182661 Eh
Thermal correction to Enthalpy 0.183605 Eh
Thermal correction to Gibbs Free Energy 0.130000 Eh
Sum of electronic and zero-point Energies -1047.577516 Eh
Sum of electronic and thermal Energies -1047.564944 Eh
Sum of electronic and thermal Enthalpies -1047.563999 Eh
Sum of electronic and thermal Free Energies -1047.617605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2154 -4.1188 0.0005 4.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4759 -99.5370 -104.4164 2.6744 -0.0009 -0.0005

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