GENERAL INFO

Title: 000130637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1041.32365858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3778 -2.4486 1.3339 5.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9429 -108.1612 -121.5106 4.6467 -18.7111 -6.6292

JOB |

Energies

Energy Value Units
SCF Done: -1041.32360664 Eh
Zero-point correction 0.244794 Eh
Thermal correction to Energy 0.263773 Eh
Thermal correction to Enthalpy 0.264717 Eh
Thermal correction to Gibbs Free Energy 0.193889 Eh
Sum of electronic and zero-point Energies -1041.078812 Eh
Sum of electronic and thermal Energies -1041.059834 Eh
Sum of electronic and thermal Enthalpies -1041.058890 Eh
Sum of electronic and thermal Free Energies -1041.129718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3314 2.7048 0.9283 5.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0742 -106.2352 -123.7778 7.6871 17.0079 4.9133

Report data Creative Commons License
This HTML file Creative Commons License