GENERAL INFO

Title: 000000865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -684.716698197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1387 -1.6437 -0.1919 2.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8160 -75.0607 -76.3358 1.1845 3.2005 -2.0663

JOB |

Energies

Energy Value Units
SCF Done: -684.716709496 Eh
Zero-point correction 0.218511 Eh
Thermal correction to Energy 0.233955 Eh
Thermal correction to Enthalpy 0.234899 Eh
Thermal correction to Gibbs Free Energy 0.173247 Eh
Sum of electronic and zero-point Energies -684.498198 Eh
Sum of electronic and thermal Energies -684.482755 Eh
Sum of electronic and thermal Enthalpies -684.481810 Eh
Sum of electronic and thermal Free Energies -684.543462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1808 1.1323 -1.1295 2.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6359 -73.4218 -77.8754 -1.3877 -3.2703 -0.1899

Report data Creative Commons License
This HTML file Creative Commons License