GENERAL INFO

Title: 000270288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173221
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: -1159.57784689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5338 0.5618 -0.3492 4.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3342 -119.2000 -110.7104 -0.0754 -0.1398 7.4183

JOB |

Energies

Energy Value Units
SCF Done: -1159.57788872 Eh
Zero-point correction 0.227854 Eh
Thermal correction to Energy 0.243098 Eh
Thermal correction to Enthalpy 0.244042 Eh
Thermal correction to Gibbs Free Energy 0.184267 Eh
Sum of electronic and zero-point Energies -1159.350035 Eh
Sum of electronic and thermal Energies -1159.334791 Eh
Sum of electronic and thermal Enthalpies -1159.333846 Eh
Sum of electronic and thermal Free Energies -1159.393621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5101 -0.7575 0.2808 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3825 -120.2366 -109.5198 -1.2935 0.3539 6.5622

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