GENERAL INFO

Title: 000043937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 3
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: -793.685623743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6279 -6.7611 0.1155 11.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1844 -96.1254 -93.5580 -7.4461 0.0427 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -793.685624259 Eh
Zero-point correction 0.211264 Eh
Thermal correction to Energy 0.227765 Eh
Thermal correction to Enthalpy 0.228709 Eh
Thermal correction to Gibbs Free Energy 0.164670 Eh
Sum of electronic and zero-point Energies -793.474361 Eh
Sum of electronic and thermal Energies -793.457860 Eh
Sum of electronic and thermal Enthalpies -793.456916 Eh
Sum of electronic and thermal Free Energies -793.520954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6806 6.6866 0.0053 11.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5553 -96.9128 -93.5587 6.5556 0.0050 0.0244

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