GENERAL INFO

Title: 000095217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -848.627519076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5711 3.6914 0.0001 5.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7689 -67.2335 -72.7478 -2.3869 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -848.627520050 Eh
Zero-point correction 0.120287 Eh
Thermal correction to Energy 0.129748 Eh
Thermal correction to Enthalpy 0.130692 Eh
Thermal correction to Gibbs Free Energy 0.084632 Eh
Sum of electronic and zero-point Energies -848.507233 Eh
Sum of electronic and thermal Energies -848.497772 Eh
Sum of electronic and thermal Enthalpies -848.496828 Eh
Sum of electronic and thermal Free Energies -848.542888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6750 -3.5879 0.0001 5.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1461 -67.5610 -72.7477 -4.1585 -0.0001 0.0000

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