GENERAL INFO

Title: 000187896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 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: -512.309996733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0038 -1.3885 -0.0002 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6017 -58.9910 -64.5453 7.5590 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -512.309998468 Eh
Zero-point correction 0.110982 Eh
Thermal correction to Energy 0.119141 Eh
Thermal correction to Enthalpy 0.120085 Eh
Thermal correction to Gibbs Free Energy 0.077680 Eh
Sum of electronic and zero-point Energies -512.199016 Eh
Sum of electronic and thermal Energies -512.190858 Eh
Sum of electronic and thermal Enthalpies -512.189913 Eh
Sum of electronic and thermal Free Energies -512.232318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9973 1.4070 0.0002 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2910 -59.0938 -64.5453 -7.5935 -0.0004 0.0007

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