GENERAL INFO

Title: 000130764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -718.257719361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6560 0.0120 3.9614 6.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6174 -63.9914 -80.6457 -0.0432 -8.0694 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -718.257737980 Eh
Zero-point correction 0.152901 Eh
Thermal correction to Energy 0.164212 Eh
Thermal correction to Enthalpy 0.165156 Eh
Thermal correction to Gibbs Free Energy 0.114798 Eh
Sum of electronic and zero-point Energies -718.104837 Eh
Sum of electronic and thermal Energies -718.093526 Eh
Sum of electronic and thermal Enthalpies -718.092582 Eh
Sum of electronic and thermal Free Energies -718.142940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5035 0.0085 4.1706 6.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6269 -63.9910 -81.3564 -0.0364 -8.3482 0.0121

Report data Creative Commons License
This HTML file Creative Commons License