GENERAL INFO

Title: 000267680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4
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: -491.100614149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8702 -3.5152 1.1875 3.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1455 -62.1188 -65.4008 8.7476 2.3992 -2.4095

JOB |

Energies

Energy Value Units
SCF Done: -491.100624010 Eh
Zero-point correction 0.170483 Eh
Thermal correction to Energy 0.180291 Eh
Thermal correction to Enthalpy 0.181235 Eh
Thermal correction to Gibbs Free Energy 0.135592 Eh
Sum of electronic and zero-point Energies -490.930141 Eh
Sum of electronic and thermal Energies -490.920333 Eh
Sum of electronic and thermal Enthalpies -490.919389 Eh
Sum of electronic and thermal Free Energies -490.965032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1331 -3.4534 1.1470 3.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6602 -63.8304 -65.6091 8.7871 2.3054 -2.3476

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