GENERAL INFO

Title: 000125422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 O 2 S 1
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: -1151.04290031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0873 3.6844 1.5606 5.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7103 -110.2484 -100.3172 -0.7308 8.6744 0.7252

JOB |

Energies

Energy Value Units
SCF Done: -1151.04289940 Eh
Zero-point correction 0.149489 Eh
Thermal correction to Energy 0.162296 Eh
Thermal correction to Enthalpy 0.163240 Eh
Thermal correction to Gibbs Free Energy 0.106856 Eh
Sum of electronic and zero-point Energies -1150.893411 Eh
Sum of electronic and thermal Energies -1150.880604 Eh
Sum of electronic and thermal Enthalpies -1150.879660 Eh
Sum of electronic and thermal Free Energies -1150.936043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1274 -3.6725 1.5080 5.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6698 -110.0287 -100.1655 0.6646 -8.9453 -0.6774

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