GENERAL INFO

Title: 000054959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -660.994002168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2450 2.3771 0.8981 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7804 -83.8929 -83.0923 0.3080 -1.5299 0.4953

JOB |

Energies

Energy Value Units
SCF Done: -660.993996949 Eh
Zero-point correction 0.148738 Eh
Thermal correction to Energy 0.160001 Eh
Thermal correction to Enthalpy 0.160945 Eh
Thermal correction to Gibbs Free Energy 0.109355 Eh
Sum of electronic and zero-point Energies -660.845259 Eh
Sum of electronic and thermal Energies -660.833996 Eh
Sum of electronic and thermal Enthalpies -660.833052 Eh
Sum of electronic and thermal Free Energies -660.884642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2413 -2.4091 -0.8187 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2394 -83.9982 -83.1067 -0.5546 1.4765 0.5088

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