GENERAL INFO

Title: 000256157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N6S
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: -1228.02537873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0123 -0.5445 0.0006 6.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1657 -106.8387 -123.7153 2.0259 -1.3958 -5.3669

JOB |

Energies

Energy Value Units
SCF Done: -1228.02538987 Eh
Zero-point correction 0.238298 Eh
Thermal correction to Energy 0.255815 Eh
Thermal correction to Enthalpy 0.256759 Eh
Thermal correction to Gibbs Free Energy 0.192321 Eh
Sum of electronic and zero-point Energies -1227.787092 Eh
Sum of electronic and thermal Energies -1227.769575 Eh
Sum of electronic and thermal Enthalpies -1227.768630 Eh
Sum of electronic and thermal Free Energies -1227.833069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0079 -0.3782 -0.4522 6.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6073 -105.1746 -125.2409 1.1179 -0.3396 -1.4426

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