GENERAL INFO

Title: 000148829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1036.90695560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9885 3.2451 -0.0023 8.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4080 -72.3711 -91.3030 -19.8865 -0.0057 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1036.90695849 Eh
Zero-point correction 0.133923 Eh
Thermal correction to Energy 0.146386 Eh
Thermal correction to Enthalpy 0.147331 Eh
Thermal correction to Gibbs Free Energy 0.093553 Eh
Sum of electronic and zero-point Energies -1036.773035 Eh
Sum of electronic and thermal Energies -1036.760572 Eh
Sum of electronic and thermal Enthalpies -1036.759628 Eh
Sum of electronic and thermal Free Energies -1036.813405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0928 -2.9757 0.0023 8.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0435 -71.3375 -91.3032 20.4907 0.0018 0.0044

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