GENERAL INFO

Title: 000035309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -492.318162990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6427 0.3449 -0.0091 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7505 -63.6614 -66.2786 0.6119 -0.0188 0.2637

JOB |

Energies

Energy Value Units
SCF Done: -492.318161121 Eh
Zero-point correction 0.189175 Eh
Thermal correction to Energy 0.200532 Eh
Thermal correction to Enthalpy 0.201476 Eh
Thermal correction to Gibbs Free Energy 0.149921 Eh
Sum of electronic and zero-point Energies -492.128986 Eh
Sum of electronic and thermal Energies -492.117629 Eh
Sum of electronic and thermal Enthalpies -492.116685 Eh
Sum of electronic and thermal Free Energies -492.168240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6435 -0.3390 0.0087 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2101 -63.6601 -66.2773 -0.5924 0.0159 0.2700

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