GENERAL INFO

Title: 000001530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/835
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: -720.640166212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9830 7.3495 -0.0009 7.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4518 -102.7976 -96.3948 -20.5112 0.0032 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -720.640169768 Eh
Zero-point correction 0.226286 Eh
Thermal correction to Energy 0.240006 Eh
Thermal correction to Enthalpy 0.240950 Eh
Thermal correction to Gibbs Free Energy 0.185072 Eh
Sum of electronic and zero-point Energies -720.413884 Eh
Sum of electronic and thermal Energies -720.400164 Eh
Sum of electronic and thermal Enthalpies -720.399220 Eh
Sum of electronic and thermal Free Energies -720.455098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1736 7.2955 0.0007 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8197 -104.8857 -96.3950 -18.7222 0.0004 -0.0030

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