GENERAL INFO

Title: 000287310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O2
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: -604.486220507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.3634 -0.0002 0.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7237 -67.4002 -75.8467 -0.0203 5.3346 0.0337

JOB |

Energies

Energy Value Units
SCF Done: -604.486194024 Eh
Zero-point correction 0.194572 Eh
Thermal correction to Energy 0.208159 Eh
Thermal correction to Enthalpy 0.209104 Eh
Thermal correction to Gibbs Free Energy 0.151855 Eh
Sum of electronic and zero-point Energies -604.291622 Eh
Sum of electronic and thermal Energies -604.278035 Eh
Sum of electronic and thermal Enthalpies -604.277090 Eh
Sum of electronic and thermal Free Energies -604.334339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.3635 -0.0004 0.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7510 -67.3394 -76.8211 0.0049 -4.7452 0.0111

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