GENERAL INFO

Title: 000118901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89380
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: -660.971384535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0023 -3.8334 0.0020 6.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4292 -69.8901 -83.0487 -6.7411 -0.0082 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -660.971387697 Eh
Zero-point correction 0.151175 Eh
Thermal correction to Energy 0.161770 Eh
Thermal correction to Enthalpy 0.162714 Eh
Thermal correction to Gibbs Free Energy 0.114640 Eh
Sum of electronic and zero-point Energies -660.820213 Eh
Sum of electronic and thermal Energies -660.809618 Eh
Sum of electronic and thermal Enthalpies -660.808674 Eh
Sum of electronic and thermal Free Energies -660.856747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0283 3.7992 0.0020 6.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3920 -70.3591 -83.0487 -7.0154 0.0071 0.0046

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