GENERAL INFO

Title: 000299052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3S
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: -1272.64994483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1819 2.9301 0.9815 8.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9836 -124.8059 -111.9188 2.1999 -0.5020 -1.4097

JOB |

Energies

Energy Value Units
SCF Done: -1272.64995633 Eh
Zero-point correction 0.233905 Eh
Thermal correction to Energy 0.251958 Eh
Thermal correction to Enthalpy 0.252902 Eh
Thermal correction to Gibbs Free Energy 0.184254 Eh
Sum of electronic and zero-point Energies -1272.416051 Eh
Sum of electronic and thermal Energies -1272.397998 Eh
Sum of electronic and thermal Enthalpies -1272.397054 Eh
Sum of electronic and thermal Free Energies -1272.465702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6278 -1.3928 0.3545 8.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3639 -122.5967 -115.7945 6.3968 -6.0076 6.3896

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