GENERAL INFO

Title: 000187557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1002.08095878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7649 -3.9571 0.7827 4.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1521 -121.4333 -119.9896 19.6716 -8.1349 11.2220

JOB |

Energies

Energy Value Units
SCF Done: -1002.08092241 Eh
Zero-point correction 0.214433 Eh
Thermal correction to Energy 0.232724 Eh
Thermal correction to Enthalpy 0.233668 Eh
Thermal correction to Gibbs Free Energy 0.165042 Eh
Sum of electronic and zero-point Energies -1001.866489 Eh
Sum of electronic and thermal Energies -1001.848198 Eh
Sum of electronic and thermal Enthalpies -1001.847254 Eh
Sum of electronic and thermal Free Energies -1001.915881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -4.0379 0.2650 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7560 -125.7820 -113.4746 -23.7102 -5.8362 -7.0955

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