GENERAL INFO

Title: 000015875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11121
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: -512.400705946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3346 -4.1263 0.0004 5.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3351 -63.0425 -64.1788 6.2547 -0.0030 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -512.400712920 Eh
Zero-point correction 0.110832 Eh
Thermal correction to Energy 0.119914 Eh
Thermal correction to Enthalpy 0.120858 Eh
Thermal correction to Gibbs Free Energy 0.075966 Eh
Sum of electronic and zero-point Energies -512.289881 Eh
Sum of electronic and thermal Energies -512.280799 Eh
Sum of electronic and thermal Enthalpies -512.279855 Eh
Sum of electronic and thermal Free Energies -512.324747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2186 4.2174 -0.0004 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8872 -63.4628 -64.1788 -6.9823 0.0034 0.0028

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