GENERAL INFO

Title: 000200456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 3
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: -696.764178624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5066 -4.2500 0.0007 8.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8866 -84.6811 -79.5530 2.1084 0.0035 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -696.764178682 Eh
Zero-point correction 0.125186 Eh
Thermal correction to Energy 0.135656 Eh
Thermal correction to Enthalpy 0.136600 Eh
Thermal correction to Gibbs Free Energy 0.087868 Eh
Sum of electronic and zero-point Energies -696.638993 Eh
Sum of electronic and thermal Energies -696.628523 Eh
Sum of electronic and thermal Enthalpies -696.627579 Eh
Sum of electronic and thermal Free Energies -696.676310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4757 -4.3042 -0.0007 8.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9968 -84.5880 -79.5530 -2.4404 0.0039 -0.0010

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