GENERAL INFO

Title: 000140850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -410.364554663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9872 5.2352 0.0025 6.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8194 -47.5551 -44.4166 6.1816 -0.0035 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -410.364565033 Eh
Zero-point correction 0.079674 Eh
Thermal correction to Energy 0.086787 Eh
Thermal correction to Enthalpy 0.087732 Eh
Thermal correction to Gibbs Free Energy 0.047716 Eh
Sum of electronic and zero-point Energies -410.284891 Eh
Sum of electronic and thermal Energies -410.277778 Eh
Sum of electronic and thermal Enthalpies -410.276833 Eh
Sum of electronic and thermal Free Energies -410.316849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2418 5.0311 0.0025 6.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9811 -48.6096 -44.4166 5.9111 -0.0038 0.0011

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