GENERAL INFO

Title: 000148828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79945
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: -1036.91070961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9253 -0.9505 -0.0012 8.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4101 -81.2120 -91.1510 0.0535 -0.0152 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1036.91071521 Eh
Zero-point correction 0.133833 Eh
Thermal correction to Energy 0.146219 Eh
Thermal correction to Enthalpy 0.147163 Eh
Thermal correction to Gibbs Free Energy 0.093798 Eh
Sum of electronic and zero-point Energies -1036.776882 Eh
Sum of electronic and thermal Energies -1036.764496 Eh
Sum of electronic and thermal Enthalpies -1036.763552 Eh
Sum of electronic and thermal Free Energies -1036.816917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8662 1.4001 -0.0014 8.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5008 -80.8468 -91.1511 0.4534 0.0131 0.0043

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