GENERAL INFO

Title: 000093380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 4
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: -814.760089189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2172 4.3299 -2.3967 7.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1043 -101.9095 -88.6310 -16.1417 0.5322 -0.6489

JOB |

Energies

Energy Value Units
SCF Done: -814.760143758 Eh
Zero-point correction 0.222043 Eh
Thermal correction to Energy 0.238633 Eh
Thermal correction to Enthalpy 0.239578 Eh
Thermal correction to Gibbs Free Energy 0.174735 Eh
Sum of electronic and zero-point Energies -814.538100 Eh
Sum of electronic and thermal Energies -814.521510 Eh
Sum of electronic and thermal Enthalpies -814.520566 Eh
Sum of electronic and thermal Free Energies -814.585408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2728 -3.9439 2.8895 7.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2631 -101.2038 -89.0102 16.1177 -2.9491 1.0409

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