GENERAL INFO

Title: 000140328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -719.391749499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1658 2.4428 0.0006 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4246 -94.5247 -104.0630 -0.2488 0.0007 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -719.391749401 Eh
Zero-point correction 0.203802 Eh
Thermal correction to Energy 0.216525 Eh
Thermal correction to Enthalpy 0.217469 Eh
Thermal correction to Gibbs Free Energy 0.163045 Eh
Sum of electronic and zero-point Energies -719.187948 Eh
Sum of electronic and thermal Energies -719.175225 Eh
Sum of electronic and thermal Enthalpies -719.174281 Eh
Sum of electronic and thermal Free Energies -719.228705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 2.4432 0.0006 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4474 -94.5720 -104.0630 -0.2750 0.0009 -0.0024

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