GENERAL INFO

Title: 000035101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -453.046833440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6576 0.5144 0.0762 3.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1362 -59.5880 -60.4428 -0.3138 0.4260 0.3126

JOB |

Energies

Energy Value Units
SCF Done: -453.046836785 Eh
Zero-point correction 0.163063 Eh
Thermal correction to Energy 0.172794 Eh
Thermal correction to Enthalpy 0.173738 Eh
Thermal correction to Gibbs Free Energy 0.127687 Eh
Sum of electronic and zero-point Energies -452.883774 Eh
Sum of electronic and thermal Energies -452.874043 Eh
Sum of electronic and thermal Enthalpies -452.873099 Eh
Sum of electronic and thermal Free Energies -452.919150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6554 -0.5317 0.0532 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3926 -59.5917 -60.4189 -0.2669 -0.4586 -0.3253

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