GENERAL INFO

Title: 000168045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 5
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: -872.788256558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0138 -0.7371 -5.2006 7.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8419 -108.9846 -102.7929 10.0200 18.7966 -0.4723

JOB |

Energies

Energy Value Units
SCF Done: -872.788269330 Eh
Zero-point correction 0.218508 Eh
Thermal correction to Energy 0.234054 Eh
Thermal correction to Enthalpy 0.234998 Eh
Thermal correction to Gibbs Free Energy 0.175231 Eh
Sum of electronic and zero-point Energies -872.569761 Eh
Sum of electronic and thermal Energies -872.554216 Eh
Sum of electronic and thermal Enthalpies -872.553271 Eh
Sum of electronic and thermal Free Energies -872.613038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9784 0.9834 5.2002 7.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0349 -109.9340 -102.9509 -9.8331 -19.3534 -1.5722

Report data Creative Commons License
This HTML file Creative Commons License