GENERAL INFO

Title: 000041432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 4 O 2
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: -604.407458179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 0.2483 -0.1590 0.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9514 -64.7275 -68.1596 -3.6827 7.1848 0.2980

JOB |

Energies

Energy Value Units
SCF Done: -604.407423646 Eh
Zero-point correction 0.191718 Eh
Thermal correction to Energy 0.203895 Eh
Thermal correction to Enthalpy 0.204839 Eh
Thermal correction to Gibbs Free Energy 0.153471 Eh
Sum of electronic and zero-point Energies -604.215706 Eh
Sum of electronic and thermal Energies -604.203529 Eh
Sum of electronic and thermal Enthalpies -604.202585 Eh
Sum of electronic and thermal Free Energies -604.253953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 0.2657 0.1568 0.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8201 -64.4273 -67.6450 1.6083 5.4079 0.0058

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