GENERAL INFO

Title: 000090461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57336
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: -622.935802244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1264 1.1925 -0.9788 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8864 -80.4337 -76.3376 0.1367 6.9383 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -622.935787186 Eh
Zero-point correction 0.144668 Eh
Thermal correction to Energy 0.154820 Eh
Thermal correction to Enthalpy 0.155764 Eh
Thermal correction to Gibbs Free Energy 0.108756 Eh
Sum of electronic and zero-point Energies -622.791119 Eh
Sum of electronic and thermal Energies -622.780967 Eh
Sum of electronic and thermal Enthalpies -622.780023 Eh
Sum of electronic and thermal Free Energies -622.827031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0578 -1.1874 -1.2370 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2239 -80.0767 -76.8633 1.9794 -6.3704 -1.2507

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