GENERAL INFO

Title: 000231436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S
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: -887.874527033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7344 0.2538 0.0012 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1749 -81.1132 -79.0814 2.0706 0.0027 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -887.874520168 Eh
Zero-point correction 0.148696 Eh
Thermal correction to Energy 0.159462 Eh
Thermal correction to Enthalpy 0.160407 Eh
Thermal correction to Gibbs Free Energy 0.110715 Eh
Sum of electronic and zero-point Energies -887.725824 Eh
Sum of electronic and thermal Energies -887.715058 Eh
Sum of electronic and thermal Enthalpies -887.714114 Eh
Sum of electronic and thermal Free Energies -887.763806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7208 0.3320 0.0012 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1270 -81.2027 -79.0811 1.2792 0.0031 0.0017

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