GENERAL INFO

Title: 000101517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 1
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: -581.030458839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7043 -5.2159 1.5082 7.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1672 -59.7220 -69.2899 3.7160 1.2881 -3.9800

JOB |

Energies

Energy Value Units
SCF Done: -581.030439340 Eh
Zero-point correction 0.139087 Eh
Thermal correction to Energy 0.149055 Eh
Thermal correction to Enthalpy 0.149999 Eh
Thermal correction to Gibbs Free Energy 0.103701 Eh
Sum of electronic and zero-point Energies -580.891352 Eh
Sum of electronic and thermal Energies -580.881384 Eh
Sum of electronic and thermal Enthalpies -580.880440 Eh
Sum of electronic and thermal Free Energies -580.926738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6258 -5.4724 -0.6500 7.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2921 -60.0592 -70.1515 -4.8459 1.4773 3.3075

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