GENERAL INFO

Title: 000191807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -963.999670382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0221 -1.0326 -2.4153 5.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8907 -114.3917 -108.3326 11.5011 5.9223 -20.3113

JOB |

Energies

Energy Value Units
SCF Done: -963.999724690 Eh
Zero-point correction 0.211761 Eh
Thermal correction to Energy 0.228241 Eh
Thermal correction to Enthalpy 0.229185 Eh
Thermal correction to Gibbs Free Energy 0.166907 Eh
Sum of electronic and zero-point Energies -963.787964 Eh
Sum of electronic and thermal Energies -963.771484 Eh
Sum of electronic and thermal Enthalpies -963.770540 Eh
Sum of electronic and thermal Free Energies -963.832818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8864 -2.7750 -0.7381 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6108 -129.2893 -93.3719 10.7697 -5.9594 10.8277

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