GENERAL INFO

Title: 000069096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1076.24357453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3913 -5.9020 0.0056 6.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9045 -89.9801 -94.0158 -13.5769 -0.0934 0.0783

JOB |

Energies

Energy Value Units
SCF Done: -1076.24357562 Eh
Zero-point correction 0.162107 Eh
Thermal correction to Energy 0.175794 Eh
Thermal correction to Enthalpy 0.176738 Eh
Thermal correction to Gibbs Free Energy 0.117414 Eh
Sum of electronic and zero-point Energies -1076.081468 Eh
Sum of electronic and thermal Energies -1076.067782 Eh
Sum of electronic and thermal Enthalpies -1076.066838 Eh
Sum of electronic and thermal Free Energies -1076.126162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3744 -5.9117 0.0061 6.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4345 -91.4938 -94.0160 -15.4146 -0.0837 0.0796

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