GENERAL INFO

Title: 000283421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178567
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: -603.291835865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2377 2.6062 0.2985 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3845 -76.6304 -70.7357 5.8997 -2.8769 0.8889

JOB |

Energies

Energy Value Units
SCF Done: -603.291829231 Eh
Zero-point correction 0.168990 Eh
Thermal correction to Energy 0.181583 Eh
Thermal correction to Enthalpy 0.182527 Eh
Thermal correction to Gibbs Free Energy 0.127178 Eh
Sum of electronic and zero-point Energies -603.122839 Eh
Sum of electronic and thermal Energies -603.110247 Eh
Sum of electronic and thermal Enthalpies -603.109302 Eh
Sum of electronic and thermal Free Energies -603.164651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3074 -2.0869 1.5775 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9744 -75.3900 -72.1285 7.9658 -0.9079 2.5522

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