GENERAL INFO

Title: 000178248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -661.698558042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0952 3.3832 0.8748 4.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0942 -108.6418 -87.1277 8.1429 1.5989 -3.6376

JOB |

Energies

Energy Value Units
SCF Done: -661.698515126 Eh
Zero-point correction 0.159569 Eh
Thermal correction to Energy 0.171282 Eh
Thermal correction to Enthalpy 0.172226 Eh
Thermal correction to Gibbs Free Energy 0.121117 Eh
Sum of electronic and zero-point Energies -661.538946 Eh
Sum of electronic and thermal Energies -661.527233 Eh
Sum of electronic and thermal Enthalpies -661.526289 Eh
Sum of electronic and thermal Free Energies -661.577398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6210 -3.6069 0.0033 4.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2109 -109.7536 -86.5036 -7.6612 0.0146 0.1316

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