GENERAL INFO

Title: 000085608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 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: -796.231957782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 3.2041 0.0169 3.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5968 -100.9534 -97.4852 0.1229 -0.6942 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -796.231964010 Eh
Zero-point correction 0.176054 Eh
Thermal correction to Energy 0.190022 Eh
Thermal correction to Enthalpy 0.190966 Eh
Thermal correction to Gibbs Free Energy 0.131915 Eh
Sum of electronic and zero-point Energies -796.055910 Eh
Sum of electronic and thermal Energies -796.041942 Eh
Sum of electronic and thermal Enthalpies -796.040998 Eh
Sum of electronic and thermal Free Energies -796.100049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -3.2041 0.0085 3.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6415 -101.2616 -97.4405 0.0325 1.7034 -0.0307

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