GENERAL INFO

Title: 000160949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -583.641900541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4265 3.4896 0.0000 9.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4193 -65.9202 -69.8512 -6.8221 0.0058 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -583.641917069 Eh
Zero-point correction 0.117124 Eh
Thermal correction to Energy 0.125981 Eh
Thermal correction to Enthalpy 0.126925 Eh
Thermal correction to Gibbs Free Energy 0.081363 Eh
Sum of electronic and zero-point Energies -583.524793 Eh
Sum of electronic and thermal Energies -583.515936 Eh
Sum of electronic and thermal Enthalpies -583.514992 Eh
Sum of electronic and thermal Free Energies -583.560554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2829 3.8178 0.0000 9.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2585 -66.3861 -69.8511 -6.4111 0.0056 -0.0037

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