GENERAL INFO

Title: 000074772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3
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: -683.327868618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1330 5.3611 1.6882 6.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2408 -65.1971 -84.9683 -10.9671 -5.8219 -2.7528

JOB |

Energies

Energy Value Units
SCF Done: -683.327868010 Eh
Zero-point correction 0.182663 Eh
Thermal correction to Energy 0.196426 Eh
Thermal correction to Enthalpy 0.197370 Eh
Thermal correction to Gibbs Free Energy 0.141711 Eh
Sum of electronic and zero-point Energies -683.145205 Eh
Sum of electronic and thermal Energies -683.131442 Eh
Sum of electronic and thermal Enthalpies -683.130498 Eh
Sum of electronic and thermal Free Energies -683.186157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1438 5.3810 1.6095 6.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4274 -65.2726 -85.0711 -10.6177 -5.4852 -3.1406

Report data Creative Commons License
This HTML file Creative Commons License