GENERAL INFO

Title: 000080264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -886.652502363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 1.7648 -0.0017 1.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5786 -86.5027 -77.0323 -0.0006 9.3210 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -886.652507969 Eh
Zero-point correction 0.125861 Eh
Thermal correction to Energy 0.135412 Eh
Thermal correction to Enthalpy 0.136356 Eh
Thermal correction to Gibbs Free Energy 0.089773 Eh
Sum of electronic and zero-point Energies -886.526647 Eh
Sum of electronic and thermal Energies -886.517096 Eh
Sum of electronic and thermal Enthalpies -886.516152 Eh
Sum of electronic and thermal Free Energies -886.562735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 1.7648 -0.0052 1.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2952 -87.4121 -77.3156 0.0131 9.2946 -0.0046

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