GENERAL INFO

Title: 000280484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4S
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: -1156.64272998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7453 -0.0040 3.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8326 -101.2065 -127.2050 -0.0007 0.3491 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1156.64273008 Eh
Zero-point correction 0.233615 Eh
Thermal correction to Energy 0.249660 Eh
Thermal correction to Enthalpy 0.250604 Eh
Thermal correction to Gibbs Free Energy 0.188051 Eh
Sum of electronic and zero-point Energies -1156.409115 Eh
Sum of electronic and thermal Energies -1156.393070 Eh
Sum of electronic and thermal Enthalpies -1156.392126 Eh
Sum of electronic and thermal Free Energies -1156.454679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7452 0.0013 3.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8289 -102.3571 -127.2086 0.0000 -0.0019 0.0017

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