GENERAL INFO

Title: 000074066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -570.096135067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3840 5.8071 0.0001 5.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8701 -65.1682 -75.4827 -8.4810 0.0038 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -570.096128045 Eh
Zero-point correction 0.172974 Eh
Thermal correction to Energy 0.184697 Eh
Thermal correction to Enthalpy 0.185641 Eh
Thermal correction to Gibbs Free Energy 0.134883 Eh
Sum of electronic and zero-point Energies -569.923154 Eh
Sum of electronic and thermal Energies -569.911431 Eh
Sum of electronic and thermal Enthalpies -569.910487 Eh
Sum of electronic and thermal Free Energies -569.961245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 -5.8045 0.0001 5.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7680 -65.7699 -75.4826 -8.3006 -0.0040 0.0005

Report data Creative Commons License
This HTML file Creative Commons License