GENERAL INFO

Title: 000014314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -887.886043456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8223 -0.8686 -0.0937 2.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4225 -85.0065 -78.6427 -4.9612 0.7819 -0.2147

JOB |

Energies

Energy Value Units
SCF Done: -887.886022554 Eh
Zero-point correction 0.147538 Eh
Thermal correction to Energy 0.157976 Eh
Thermal correction to Enthalpy 0.158920 Eh
Thermal correction to Gibbs Free Energy 0.110735 Eh
Sum of electronic and zero-point Energies -887.738484 Eh
Sum of electronic and thermal Energies -887.728046 Eh
Sum of electronic and thermal Enthalpies -887.727102 Eh
Sum of electronic and thermal Free Energies -887.775288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8812 0.6547 0.0131 2.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8117 -83.9176 -78.6683 -6.7309 -0.0001 -0.0116

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