GENERAL INFO

Title: 000151556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -622.874625946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1778 2.3650 0.0069 3.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5915 -64.9499 -75.8377 -3.2788 0.0252 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -622.874653396 Eh
Zero-point correction 0.144575 Eh
Thermal correction to Energy 0.154109 Eh
Thermal correction to Enthalpy 0.155053 Eh
Thermal correction to Gibbs Free Energy 0.109494 Eh
Sum of electronic and zero-point Energies -622.730078 Eh
Sum of electronic and thermal Energies -622.720545 Eh
Sum of electronic and thermal Enthalpies -622.719601 Eh
Sum of electronic and thermal Free Energies -622.765160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8381 2.7636 0.0061 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5944 -64.1671 -75.8391 -0.8508 0.0218 -0.0081

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