GENERAL INFO

Title: 000295856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4OS
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: -1231.84751345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 -3.2534 0.1418 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3308 -142.7163 -119.9156 11.5101 0.8708 0.6827

JOB |

Energies

Energy Value Units
SCF Done: -1231.84751035 Eh
Zero-point correction 0.236671 Eh
Thermal correction to Energy 0.255122 Eh
Thermal correction to Enthalpy 0.256066 Eh
Thermal correction to Gibbs Free Energy 0.185384 Eh
Sum of electronic and zero-point Energies -1231.610840 Eh
Sum of electronic and thermal Energies -1231.592388 Eh
Sum of electronic and thermal Enthalpies -1231.591444 Eh
Sum of electronic and thermal Free Energies -1231.662126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1955 -3.2068 0.0162 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3291 -142.3641 -119.9416 -13.8157 -0.3320 0.0216

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