GENERAL INFO

Title: 000194577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -885.426813556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6114 0.3183 0.0180 0.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4075 -79.8574 -66.6452 0.8251 0.0435 -0.0653

JOB |

Energies

Energy Value Units
SCF Done: -885.426814626 Eh
Zero-point correction 0.100959 Eh
Thermal correction to Energy 0.110800 Eh
Thermal correction to Enthalpy 0.111744 Eh
Thermal correction to Gibbs Free Energy 0.063149 Eh
Sum of electronic and zero-point Energies -885.325855 Eh
Sum of electronic and thermal Energies -885.316015 Eh
Sum of electronic and thermal Enthalpies -885.315071 Eh
Sum of electronic and thermal Free Energies -885.363665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6199 0.0274 -0.3004 0.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6946 -66.6604 -79.9378 0.0781 -1.5769 0.4606

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