GENERAL INFO

Title: 000039305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -720.678419771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6688 0.0028 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8034 -77.4729 -108.9006 0.0000 -0.0223 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -720.678419769 Eh
Zero-point correction 0.227727 Eh
Thermal correction to Energy 0.242200 Eh
Thermal correction to Enthalpy 0.243144 Eh
Thermal correction to Gibbs Free Energy 0.187759 Eh
Sum of electronic and zero-point Energies -720.450693 Eh
Sum of electronic and thermal Energies -720.436220 Eh
Sum of electronic and thermal Enthalpies -720.435276 Eh
Sum of electronic and thermal Free Energies -720.490661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6688 0.0028 2.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8035 -77.5330 -108.9006 0.0000 0.0224 -0.0225

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