GENERAL INFO

Title: 000223722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.629515498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 3.2871 -0.5009 4.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6917 -91.4184 -100.0527 -10.3076 2.0302 -2.2407

JOB |

Energies

Energy Value Units
SCF Done: -798.629528314 Eh
Zero-point correction 0.221675 Eh
Thermal correction to Energy 0.237209 Eh
Thermal correction to Enthalpy 0.238153 Eh
Thermal correction to Gibbs Free Energy 0.177311 Eh
Sum of electronic and zero-point Energies -798.407853 Eh
Sum of electronic and thermal Energies -798.392319 Eh
Sum of electronic and thermal Enthalpies -798.391375 Eh
Sum of electronic and thermal Free Energies -798.452217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2599 3.1839 -0.1926 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0991 -90.6869 -100.6352 11.0941 0.2113 0.5080

Report data Creative Commons License
This HTML file Creative Commons License