GENERAL INFO

Title: 000019103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -605.684041208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9511 -1.0833 0.0720 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2280 -65.0925 -75.8453 -10.4865 -0.5327 0.0393

JOB |

Energies

Energy Value Units
SCF Done: -605.684065899 Eh
Zero-point correction 0.133478 Eh
Thermal correction to Energy 0.143210 Eh
Thermal correction to Enthalpy 0.144154 Eh
Thermal correction to Gibbs Free Energy 0.098259 Eh
Sum of electronic and zero-point Energies -605.550587 Eh
Sum of electronic and thermal Energies -605.540856 Eh
Sum of electronic and thermal Enthalpies -605.539912 Eh
Sum of electronic and thermal Free Energies -605.585807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0412 -0.6800 -0.0060 4.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6871 -67.3501 -75.8345 12.5704 -0.0112 -0.0262

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