GENERAL INFO

Title: 000153021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1112.97749466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9329 -0.1749 1.4580 5.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0504 -93.4471 -100.5076 -21.1340 -6.0774 -0.6515

JOB |

Energies

Energy Value Units
SCF Done: -1112.97753067 Eh
Zero-point correction 0.143687 Eh
Thermal correction to Energy 0.157000 Eh
Thermal correction to Enthalpy 0.157944 Eh
Thermal correction to Gibbs Free Energy 0.100879 Eh
Sum of electronic and zero-point Energies -1112.833844 Eh
Sum of electronic and thermal Energies -1112.820531 Eh
Sum of electronic and thermal Enthalpies -1112.819587 Eh
Sum of electronic and thermal Free Energies -1112.876652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8648 -0.2175 1.6653 5.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5317 -92.6356 -99.7659 -22.0993 2.3507 0.7070

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