GENERAL INFO

Title: 000123364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 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: -340.291409142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8996 3.1244 -0.0002 5.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9858 -44.5798 -40.5258 -2.5472 -0.0001 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -340.291408952 Eh
Zero-point correction 0.098169 Eh
Thermal correction to Energy 0.106136 Eh
Thermal correction to Enthalpy 0.107080 Eh
Thermal correction to Gibbs Free Energy 0.065872 Eh
Sum of electronic and zero-point Energies -340.193240 Eh
Sum of electronic and thermal Energies -340.185273 Eh
Sum of electronic and thermal Enthalpies -340.184329 Eh
Sum of electronic and thermal Free Energies -340.225537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8765 3.1603 0.0002 5.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7801 -44.8367 -40.5259 1.7549 -0.0002 0.0008

Report data Creative Commons License
This HTML file Creative Commons License