GENERAL INFO

Title: 000055898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.887837708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 -0.1849 0.1220 0.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9823 -63.7939 -61.1787 -5.8190 2.6405 1.9457

JOB |

Energies

Energy Value Units
SCF Done: -493.887850007 Eh
Zero-point correction 0.160201 Eh
Thermal correction to Energy 0.170169 Eh
Thermal correction to Enthalpy 0.171113 Eh
Thermal correction to Gibbs Free Energy 0.124383 Eh
Sum of electronic and zero-point Energies -493.727649 Eh
Sum of electronic and thermal Energies -493.717681 Eh
Sum of electronic and thermal Enthalpies -493.716737 Eh
Sum of electronic and thermal Free Energies -493.763467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4787 -0.1968 0.0834 0.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7933 -64.7857 -60.4265 -5.8473 1.3485 1.1062

Report data Creative Commons License
This HTML file Creative Commons License