GENERAL INFO

Title: 000235451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5S
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: -982.446417858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1505 -0.1147 -0.2012 4.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6346 -76.3340 -91.5092 0.7173 -0.2579 3.7421

JOB |

Energies

Energy Value Units
SCF Done: -982.446433496 Eh
Zero-point correction 0.192523 Eh
Thermal correction to Energy 0.206467 Eh
Thermal correction to Enthalpy 0.207412 Eh
Thermal correction to Gibbs Free Energy 0.150666 Eh
Sum of electronic and zero-point Energies -982.253910 Eh
Sum of electronic and thermal Energies -982.239966 Eh
Sum of electronic and thermal Enthalpies -982.239022 Eh
Sum of electronic and thermal Free Energies -982.295767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1413 -0.2813 -0.2179 4.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6759 -75.5910 -92.2672 0.6290 -0.8394 0.3826

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