GENERAL INFO

Title: 000060991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -584.774654718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3206 -3.6213 -0.0100 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0358 -62.1393 -69.5883 -6.4336 2.6524 0.2252

JOB |

Energies

Energy Value Units
SCF Done: -584.774642789 Eh
Zero-point correction 0.135073 Eh
Thermal correction to Energy 0.145947 Eh
Thermal correction to Enthalpy 0.146891 Eh
Thermal correction to Gibbs Free Energy 0.097925 Eh
Sum of electronic and zero-point Energies -584.639570 Eh
Sum of electronic and thermal Energies -584.628696 Eh
Sum of electronic and thermal Enthalpies -584.627752 Eh
Sum of electronic and thermal Free Energies -584.676717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5397 3.4075 0.0205 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6378 -62.9723 -69.3525 8.6387 0.0409 -0.0263

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