GENERAL INFO

Title: 000001212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 2
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: -810.808384121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2090 0.2368 1.4422 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3035 -100.8263 -96.2290 14.7114 -10.7082 -3.1950

JOB |

Energies

Energy Value Units
SCF Done: -810.808374354 Eh
Zero-point correction 0.209954 Eh
Thermal correction to Energy 0.225197 Eh
Thermal correction to Enthalpy 0.226141 Eh
Thermal correction to Gibbs Free Energy 0.166432 Eh
Sum of electronic and zero-point Energies -810.598420 Eh
Sum of electronic and thermal Energies -810.583177 Eh
Sum of electronic and thermal Enthalpies -810.582233 Eh
Sum of electronic and thermal Free Energies -810.641942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1969 1.2932 0.7030 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4922 -95.5983 -103.3481 14.9005 -8.2376 0.5283

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