GENERAL INFO

Title: 000019422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4
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: -681.253130589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 8.0139 0.0008 8.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3391 -93.3542 -101.4508 -0.0022 -5.6980 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -681.253130772 Eh
Zero-point correction 0.188503 Eh
Thermal correction to Energy 0.205945 Eh
Thermal correction to Enthalpy 0.206889 Eh
Thermal correction to Gibbs Free Energy 0.140524 Eh
Sum of electronic and zero-point Energies -681.064627 Eh
Sum of electronic and thermal Energies -681.047186 Eh
Sum of electronic and thermal Enthalpies -681.046241 Eh
Sum of electronic and thermal Free Energies -681.112607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -8.0138 -0.0003 8.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1348 -96.7588 -100.6554 0.0022 0.9643 -0.0003

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