GENERAL INFO

Title: 000009339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6125
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: -872.654842177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9210 1.6446 0.0008 6.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9417 -124.7110 -101.4952 -11.5039 -1.2664 0.9868

JOB |

Energies

Energy Value Units
SCF Done: -872.654858299 Eh
Zero-point correction 0.214580 Eh
Thermal correction to Energy 0.231863 Eh
Thermal correction to Enthalpy 0.232807 Eh
Thermal correction to Gibbs Free Energy 0.167358 Eh
Sum of electronic and zero-point Energies -872.440278 Eh
Sum of electronic and thermal Energies -872.422996 Eh
Sum of electronic and thermal Enthalpies -872.422051 Eh
Sum of electronic and thermal Free Energies -872.487500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6710 -2.3666 0.0326 6.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8264 -121.4283 -101.4636 -15.3484 1.6410 -0.6976

Report data Creative Commons License
This HTML file Creative Commons License