GENERAL INFO

Title: 000142562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -571.033858625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7488 0.6689 -0.0001 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4103 -70.5437 -78.0790 -11.0606 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -571.033855849 Eh
Zero-point correction 0.179684 Eh
Thermal correction to Energy 0.190855 Eh
Thermal correction to Enthalpy 0.191799 Eh
Thermal correction to Gibbs Free Energy 0.142166 Eh
Sum of electronic and zero-point Energies -570.854172 Eh
Sum of electronic and thermal Energies -570.843001 Eh
Sum of electronic and thermal Enthalpies -570.842057 Eh
Sum of electronic and thermal Free Energies -570.891690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7390 0.7076 0.0001 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4949 -70.8576 -78.0789 11.0909 0.0016 0.0001

Report data Creative Commons License
This HTML file Creative Commons License