GENERAL INFO

Title: 000153569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98171
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: -1112.97126858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4635 3.8101 -2.2050 8.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2600 -106.4039 -101.2326 -2.0460 1.4021 3.3125

JOB |

Energies

Energy Value Units
SCF Done: -1112.97131935 Eh
Zero-point correction 0.143827 Eh
Thermal correction to Energy 0.157031 Eh
Thermal correction to Enthalpy 0.157975 Eh
Thermal correction to Gibbs Free Energy 0.101574 Eh
Sum of electronic and zero-point Energies -1112.827492 Eh
Sum of electronic and thermal Energies -1112.814289 Eh
Sum of electronic and thermal Enthalpies -1112.813344 Eh
Sum of electronic and thermal Free Energies -1112.869745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7897 3.7958 -0.0009 8.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1219 -107.3954 -99.6231 -1.7575 -0.0389 -0.0208

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