GENERAL INFO

Title: 000134172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 O 1
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: -411.611536309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3314 3.3423 2.9643 8.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8623 -44.2355 -46.6026 7.4457 3.9709 -0.7759

JOB |

Energies

Energy Value Units
SCF Done: -411.611546165 Eh
Zero-point correction 0.106160 Eh
Thermal correction to Energy 0.113825 Eh
Thermal correction to Enthalpy 0.114769 Eh
Thermal correction to Gibbs Free Energy 0.073971 Eh
Sum of electronic and zero-point Energies -411.505386 Eh
Sum of electronic and thermal Energies -411.497721 Eh
Sum of electronic and thermal Enthalpies -411.496777 Eh
Sum of electronic and thermal Free Energies -411.537575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5300 4.1068 -0.3682 8.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5460 -44.9601 -45.3146 8.1787 -2.7459 -0.1404

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