GENERAL INFO

Title: 000255543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4O2
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: -527.247169017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3833 -0.6786 5.0092 7.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3895 -51.0445 -59.3662 -0.0341 3.4367 -0.1966

JOB |

Energies

Energy Value Units
SCF Done: -527.247187599 Eh
Zero-point correction 0.159747 Eh
Thermal correction to Energy 0.171618 Eh
Thermal correction to Enthalpy 0.172562 Eh
Thermal correction to Gibbs Free Energy 0.121609 Eh
Sum of electronic and zero-point Energies -527.087440 Eh
Sum of electronic and thermal Energies -527.075570 Eh
Sum of electronic and thermal Enthalpies -527.074626 Eh
Sum of electronic and thermal Free Energies -527.125579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3983 -1.5739 -4.7866 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8463 -51.2010 -59.9138 0.0514 2.9075 -1.1430

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