GENERAL INFO

Title: 000025806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 O 2
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: -527.087254224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0015 -0.0006 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7939 -59.9277 -57.2413 -21.8644 0.6752 0.5828

JOB |

Energies

Energy Value Units
SCF Done: -527.087248275 Eh
Zero-point correction 0.155374 Eh
Thermal correction to Energy 0.167432 Eh
Thermal correction to Enthalpy 0.168376 Eh
Thermal correction to Gibbs Free Energy 0.115459 Eh
Sum of electronic and zero-point Energies -526.931874 Eh
Sum of electronic and thermal Energies -526.919816 Eh
Sum of electronic and thermal Enthalpies -526.918872 Eh
Sum of electronic and thermal Free Energies -526.971790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0015 -0.0006 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0868 -60.6550 -57.2217 -22.1887 0.0020 0.0007

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