GENERAL INFO

Title: 000006021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -982.153731319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0662 7.7370 -0.0495 16.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9911 -113.7896 -108.7446 2.0133 2.7853 -0.6119

JOB |

Energies

Energy Value Units
SCF Done: -982.153727357 Eh
Zero-point correction 0.230185 Eh
Thermal correction to Energy 0.246948 Eh
Thermal correction to Enthalpy 0.247893 Eh
Thermal correction to Gibbs Free Energy 0.184621 Eh
Sum of electronic and zero-point Energies -981.923542 Eh
Sum of electronic and thermal Energies -981.906779 Eh
Sum of electronic and thermal Enthalpies -981.905835 Eh
Sum of electronic and thermal Free Energies -981.969107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0515 7.7607 -0.2204 16.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9699 -113.8886 -108.6970 0.6198 3.2635 -0.0103

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