GENERAL INFO

Title: 000015081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -495.093553564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4768 0.2641 -0.7763 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6222 -53.5849 -58.8285 1.8577 4.7148 -0.1386

JOB |

Energies

Energy Value Units
SCF Done: -495.093584728 Eh
Zero-point correction 0.182250 Eh
Thermal correction to Energy 0.192680 Eh
Thermal correction to Enthalpy 0.193624 Eh
Thermal correction to Gibbs Free Energy 0.146751 Eh
Sum of electronic and zero-point Energies -494.911335 Eh
Sum of electronic and thermal Energies -494.900904 Eh
Sum of electronic and thermal Enthalpies -494.899960 Eh
Sum of electronic and thermal Free Energies -494.946834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5112 0.3461 0.5586 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2543 -54.9959 -58.2837 -6.2510 -3.2952 -0.6686

Report data Creative Commons License
This HTML file Creative Commons License