GENERAL INFO

Title: 000226033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2S
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: -1159.44261117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6447 -5.1452 -1.7866 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3199 -120.9994 -103.6615 -13.8747 -1.0889 -3.7107

JOB |

Energies

Energy Value Units
SCF Done: -1159.44261950 Eh
Zero-point correction 0.223057 Eh
Thermal correction to Energy 0.238766 Eh
Thermal correction to Enthalpy 0.239710 Eh
Thermal correction to Gibbs Free Energy 0.177931 Eh
Sum of electronic and zero-point Energies -1159.219563 Eh
Sum of electronic and thermal Energies -1159.203854 Eh
Sum of electronic and thermal Enthalpies -1159.202909 Eh
Sum of electronic and thermal Free Energies -1159.264688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6932 4.5648 -2.0675 5.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8910 -112.5706 -104.5511 -13.3016 2.1852 3.3576

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