GENERAL INFO

Title: 000065395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -813.660325111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7787 -5.4370 2.0762 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5263 -85.0416 -99.5628 15.1002 -8.9523 5.7225

JOB |

Energies

Energy Value Units
SCF Done: -813.660385990 Eh
Zero-point correction 0.203078 Eh
Thermal correction to Energy 0.217575 Eh
Thermal correction to Enthalpy 0.218520 Eh
Thermal correction to Gibbs Free Energy 0.160710 Eh
Sum of electronic and zero-point Energies -813.457308 Eh
Sum of electronic and thermal Energies -813.442811 Eh
Sum of electronic and thermal Enthalpies -813.441866 Eh
Sum of electronic and thermal Free Energies -813.499676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7411 -5.7272 1.0974 6.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7007 -88.3077 -96.9656 17.0324 -6.3054 7.4739

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