GENERAL INFO

Title: 000059822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1038.15887349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 2.2313 -0.0008 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2769 -96.4241 -90.2191 28.8624 -0.0075 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1038.15885859 Eh
Zero-point correction 0.153312 Eh
Thermal correction to Energy 0.167778 Eh
Thermal correction to Enthalpy 0.168723 Eh
Thermal correction to Gibbs Free Energy 0.108783 Eh
Sum of electronic and zero-point Energies -1038.005546 Eh
Sum of electronic and thermal Energies -1037.991080 Eh
Sum of electronic and thermal Enthalpies -1037.990136 Eh
Sum of electronic and thermal Free Energies -1038.050075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9253 -2.2821 0.0001 2.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0514 -99.9770 -90.2192 -26.2829 0.0000 0.0007

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