GENERAL INFO

Title: 000221164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4
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: -453.023255908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8035 -61.0480 -60.0918 6.4739 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.023252807 Eh
Zero-point correction 0.164732 Eh
Thermal correction to Energy 0.174201 Eh
Thermal correction to Enthalpy 0.175145 Eh
Thermal correction to Gibbs Free Energy 0.128762 Eh
Sum of electronic and zero-point Energies -452.858521 Eh
Sum of electronic and thermal Energies -452.849051 Eh
Sum of electronic and thermal Enthalpies -452.848107 Eh
Sum of electronic and thermal Free Energies -452.894491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7290 -61.1226 -60.0914 6.3734 -0.0002 0.0000

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