GENERAL INFO

Title: 000149283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 4
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: -797.656125580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 -2.0803 -0.9955 2.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9258 -96.6916 -99.5172 6.3570 2.7771 0.4017

JOB |

Energies

Energy Value Units
SCF Done: -797.656108528 Eh
Zero-point correction 0.213714 Eh
Thermal correction to Energy 0.229204 Eh
Thermal correction to Enthalpy 0.230148 Eh
Thermal correction to Gibbs Free Energy 0.169401 Eh
Sum of electronic and zero-point Energies -797.442395 Eh
Sum of electronic and thermal Energies -797.426904 Eh
Sum of electronic and thermal Enthalpies -797.425960 Eh
Sum of electronic and thermal Free Energies -797.486708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8229 1.8780 -1.1114 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3664 -94.8009 -98.9241 3.8839 -2.4125 -1.6335

Report data Creative Commons License
This HTML file Creative Commons License