GENERAL INFO

Title: 000066042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 1
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: -437.226374578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1542 -2.0299 0.0008 2.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1902 -48.1267 -58.7553 -5.2025 0.0038 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -437.226375196 Eh
Zero-point correction 0.105886 Eh
Thermal correction to Energy 0.114109 Eh
Thermal correction to Enthalpy 0.115054 Eh
Thermal correction to Gibbs Free Energy 0.072460 Eh
Sum of electronic and zero-point Energies -437.120489 Eh
Sum of electronic and thermal Energies -437.112266 Eh
Sum of electronic and thermal Enthalpies -437.111322 Eh
Sum of electronic and thermal Free Energies -437.153916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1500 2.0323 0.0008 2.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4423 -48.1185 -58.7553 -4.9156 -0.0037 -0.0014

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