GENERAL INFO

Title: 000091541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 6
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: -949.170561888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1825 0.1957 5.2132 8.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8061 -104.5756 -106.1880 -6.4950 9.7488 -9.5572

JOB |

Energies

Energy Value Units
SCF Done: -949.170639263 Eh
Zero-point correction 0.246757 Eh
Thermal correction to Energy 0.264030 Eh
Thermal correction to Enthalpy 0.264974 Eh
Thermal correction to Gibbs Free Energy 0.201322 Eh
Sum of electronic and zero-point Energies -948.923883 Eh
Sum of electronic and thermal Energies -948.906609 Eh
Sum of electronic and thermal Enthalpies -948.905665 Eh
Sum of electronic and thermal Free Energies -948.969317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1460 0.5303 5.2336 8.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8385 -103.7966 -106.5225 -3.0899 -7.6639 10.0516

Report data Creative Commons License
This HTML file Creative Commons License