GENERAL INFO

Title: 000297240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N6O
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: -560.221962603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1781 0.1082 1.2121 3.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5289 -51.4810 -70.0540 5.8222 8.9712 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -560.221961594 Eh
Zero-point correction 0.144349 Eh
Thermal correction to Energy 0.155070 Eh
Thermal correction to Enthalpy 0.156014 Eh
Thermal correction to Gibbs Free Energy 0.106853 Eh
Sum of electronic and zero-point Energies -560.077613 Eh
Sum of electronic and thermal Energies -560.066892 Eh
Sum of electronic and thermal Enthalpies -560.065948 Eh
Sum of electronic and thermal Free Energies -560.115108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 0.2785 -1.1340 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9902 -54.8768 -67.7704 -5.7097 10.8395 -4.8888

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