GENERAL INFO

Title: 000286228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4S
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: -1347.73271190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3148 2.3097 -3.2074 4.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1649 -134.1120 -131.3675 25.6995 10.7336 -1.7460

JOB |

Energies

Energy Value Units
SCF Done: -1347.73266199 Eh
Zero-point correction 0.236115 Eh
Thermal correction to Energy 0.255721 Eh
Thermal correction to Enthalpy 0.256665 Eh
Thermal correction to Gibbs Free Energy 0.184809 Eh
Sum of electronic and zero-point Energies -1347.496547 Eh
Sum of electronic and thermal Energies -1347.476941 Eh
Sum of electronic and thermal Enthalpies -1347.475997 Eh
Sum of electronic and thermal Free Energies -1347.547853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3265 -0.7572 -3.8723 4.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2431 -134.9355 -131.9542 27.4126 0.9082 0.3700

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