GENERAL INFO

Title: 000147481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -525.967590310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7119 0.6202 -1.2552 3.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6283 -48.8426 -63.0162 -0.4842 -3.3665 0.4641

JOB |

Energies

Energy Value Units
SCF Done: -525.967588698 Eh
Zero-point correction 0.135030 Eh
Thermal correction to Energy 0.146166 Eh
Thermal correction to Enthalpy 0.147110 Eh
Thermal correction to Gibbs Free Energy 0.096418 Eh
Sum of electronic and zero-point Energies -525.832559 Eh
Sum of electronic and thermal Energies -525.821423 Eh
Sum of electronic and thermal Enthalpies -525.820478 Eh
Sum of electronic and thermal Free Energies -525.871170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7016 0.4471 1.3552 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5773 -48.9827 -62.9430 1.0587 -2.9175 1.1883

Report data Creative Commons License
This HTML file Creative Commons License