GENERAL INFO

Title: 000000111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3
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: -491.856360681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3757 -2.6308 0.2429 3.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6794 -50.0143 -54.2950 -10.2153 2.0049 2.9067

JOB |

Energies

Energy Value Units
SCF Done: -491.856357582 Eh
Zero-point correction 0.131915 Eh
Thermal correction to Energy 0.141829 Eh
Thermal correction to Enthalpy 0.142773 Eh
Thermal correction to Gibbs Free Energy 0.095104 Eh
Sum of electronic and zero-point Energies -491.724443 Eh
Sum of electronic and thermal Energies -491.714529 Eh
Sum of electronic and thermal Enthalpies -491.713585 Eh
Sum of electronic and thermal Free Energies -491.761254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2899 2.7092 0.2043 3.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8200 -51.3222 -53.9690 -10.0914 -0.8816 -4.0623

Report data Creative Commons License
This HTML file Creative Commons License