GENERAL INFO

Title: 000261496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4S
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: -1270.42951461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7869 -4.7911 -1.9739 7.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4269 -118.2593 -127.5349 -16.2613 20.7930 16.3553

JOB |

Energies

Energy Value Units
SCF Done: -1270.42945552 Eh
Zero-point correction 0.198274 Eh
Thermal correction to Energy 0.215116 Eh
Thermal correction to Enthalpy 0.216060 Eh
Thermal correction to Gibbs Free Energy 0.152724 Eh
Sum of electronic and zero-point Energies -1270.231182 Eh
Sum of electronic and thermal Energies -1270.214340 Eh
Sum of electronic and thermal Enthalpies -1270.213395 Eh
Sum of electronic and thermal Free Energies -1270.276731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 6.1843 -2.3816 7.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3954 -107.9445 -109.8299 -2.7199 -12.2795 -2.7301

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