GENERAL INFO

Title: 000291923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O6S
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: -1568.05163363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5741 -0.0501 -1.3322 6.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6826 -167.1188 -139.8948 3.6264 15.9294 3.1026

JOB |

Energies

Energy Value Units
SCF Done: -1568.05161294 Eh
Zero-point correction 0.225868 Eh
Thermal correction to Energy 0.247491 Eh
Thermal correction to Enthalpy 0.248435 Eh
Thermal correction to Gibbs Free Energy 0.172588 Eh
Sum of electronic and zero-point Energies -1567.825745 Eh
Sum of electronic and thermal Energies -1567.804122 Eh
Sum of electronic and thermal Enthalpies -1567.803178 Eh
Sum of electronic and thermal Free Energies -1567.879025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5371 0.2934 -1.4738 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3428 -163.6644 -144.1352 8.1699 14.6308 10.0348

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