GENERAL INFO

Title: 000223693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4OS
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: -962.996340406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0621 9.2594 -0.5333 12.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9157 -93.4880 -84.0170 -2.4761 0.3471 -0.3118

JOB |

Energies

Energy Value Units
SCF Done: -962.996361784 Eh
Zero-point correction 0.150749 Eh
Thermal correction to Energy 0.163519 Eh
Thermal correction to Enthalpy 0.164463 Eh
Thermal correction to Gibbs Free Energy 0.111004 Eh
Sum of electronic and zero-point Energies -962.845613 Eh
Sum of electronic and thermal Energies -962.832843 Eh
Sum of electronic and thermal Enthalpies -962.831899 Eh
Sum of electronic and thermal Free Energies -962.885357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6975 -10.4357 -0.0052 12.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7410 -93.4882 -84.1436 -4.6172 -0.0217 -0.0029

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