GENERAL INFO

Title: 000285993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5S
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: -1135.80107411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 -0.2071 -0.0234 0.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5431 -119.2075 -105.9015 -7.8332 -0.5251 -1.0834

JOB |

Energies

Energy Value Units
SCF Done: -1135.80103636 Eh
Zero-point correction 0.235355 Eh
Thermal correction to Energy 0.252580 Eh
Thermal correction to Enthalpy 0.253524 Eh
Thermal correction to Gibbs Free Energy 0.188634 Eh
Sum of electronic and zero-point Energies -1135.565682 Eh
Sum of electronic and thermal Energies -1135.548456 Eh
Sum of electronic and thermal Enthalpies -1135.547512 Eh
Sum of electronic and thermal Free Energies -1135.612402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4191 -0.0545 0.1844 0.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9138 -106.8031 -117.6555 -2.3934 8.0609 3.4215

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