GENERAL INFO

Title: 000283414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O2
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: -603.288676298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1480 5.4078 0.3631 7.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3522 -71.6210 -73.1482 -10.8176 -2.5765 -3.3532

JOB |

Energies

Energy Value Units
SCF Done: -603.288681171 Eh
Zero-point correction 0.168746 Eh
Thermal correction to Energy 0.180352 Eh
Thermal correction to Enthalpy 0.181296 Eh
Thermal correction to Gibbs Free Energy 0.130063 Eh
Sum of electronic and zero-point Energies -603.119935 Eh
Sum of electronic and thermal Energies -603.108330 Eh
Sum of electronic and thermal Enthalpies -603.107385 Eh
Sum of electronic and thermal Free Energies -603.158618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6016 4.1050 2.7652 7.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4571 -73.4322 -70.4044 11.4111 6.3639 1.4897

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