GENERAL INFO

Title: 000275260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O3S2
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: -1570.08899829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9287 -2.1989 -2.5029 6.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5569 -119.2437 -121.3776 3.3062 5.0082 -2.9867

JOB |

Energies

Energy Value Units
SCF Done: -1570.08900494 Eh
Zero-point correction 0.161248 Eh
Thermal correction to Energy 0.177283 Eh
Thermal correction to Enthalpy 0.178227 Eh
Thermal correction to Gibbs Free Energy 0.114733 Eh
Sum of electronic and zero-point Energies -1569.927757 Eh
Sum of electronic and thermal Energies -1569.911722 Eh
Sum of electronic and thermal Enthalpies -1569.910777 Eh
Sum of electronic and thermal Free Energies -1569.974272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7219 -3.6745 0.0044 6.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1530 -121.0453 -117.1442 4.6849 -0.1060 0.0163

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