GENERAL INFO

Title: 000074696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -530.399282417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9414 2.0752 0.1374 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5681 -61.7047 -74.1039 -3.0048 -0.1250 1.1130

JOB |

Energies

Energy Value Units
SCF Done: -530.399271499 Eh
Zero-point correction 0.200218 Eh
Thermal correction to Energy 0.210898 Eh
Thermal correction to Enthalpy 0.211842 Eh
Thermal correction to Gibbs Free Energy 0.164711 Eh
Sum of electronic and zero-point Energies -530.199053 Eh
Sum of electronic and thermal Energies -530.188373 Eh
Sum of electronic and thermal Enthalpies -530.187429 Eh
Sum of electronic and thermal Free Energies -530.234561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 2.0796 -0.0714 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6501 -61.7169 -74.1653 2.9069 -0.0204 -0.6710

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