GENERAL INFO

Title: 000122948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -890.055901521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0722 4.9466 0.6076 7.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3620 -112.5694 -100.7451 -17.9677 4.6010 2.8456

JOB |

Energies

Energy Value Units
SCF Done: -890.055921631 Eh
Zero-point correction 0.230825 Eh
Thermal correction to Energy 0.246521 Eh
Thermal correction to Enthalpy 0.247465 Eh
Thermal correction to Gibbs Free Energy 0.186941 Eh
Sum of electronic and zero-point Energies -889.825097 Eh
Sum of electronic and thermal Energies -889.809400 Eh
Sum of electronic and thermal Enthalpies -889.808456 Eh
Sum of electronic and thermal Free Energies -889.868980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0384 4.8925 1.1162 7.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6020 -113.0070 -100.5687 -19.4553 3.1988 0.6428

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