GENERAL INFO

Title: 000223934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131423
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: -1567.91645932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 1.1958 2.3961 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2001 -167.8260 -155.4567 -13.1817 -29.2252 2.8765

JOB |

Energies

Energy Value Units
SCF Done: -1567.91632507 Eh
Zero-point correction 0.222935 Eh
Thermal correction to Energy 0.245236 Eh
Thermal correction to Enthalpy 0.246180 Eh
Thermal correction to Gibbs Free Energy 0.165029 Eh
Sum of electronic and zero-point Energies -1567.693390 Eh
Sum of electronic and thermal Energies -1567.671089 Eh
Sum of electronic and thermal Enthalpies -1567.670145 Eh
Sum of electronic and thermal Free Energies -1567.751296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 -2.2963 1.7265 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0947 -156.4801 -150.7760 -21.6026 13.9830 -16.0277

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