GENERAL INFO

Title: 000136403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -644.949592142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3238 -1.5532 -0.0034 6.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5993 -66.1898 -84.8837 0.6062 0.0102 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -644.949592988 Eh
Zero-point correction 0.163383 Eh
Thermal correction to Energy 0.174064 Eh
Thermal correction to Enthalpy 0.175008 Eh
Thermal correction to Gibbs Free Energy 0.126851 Eh
Sum of electronic and zero-point Energies -644.786210 Eh
Sum of electronic and thermal Energies -644.775529 Eh
Sum of electronic and thermal Enthalpies -644.774585 Eh
Sum of electronic and thermal Free Energies -644.822742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3256 1.5459 0.0034 6.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4719 -66.3157 -84.8838 -0.6971 -0.0092 0.0068

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