GENERAL INFO

Title: 000141671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -474.291658846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2214 -2.7070 -0.0046 7.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3159 -55.9512 -57.1576 3.6810 0.0001 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -474.291658664 Eh
Zero-point correction 0.103237 Eh
Thermal correction to Energy 0.112159 Eh
Thermal correction to Enthalpy 0.113103 Eh
Thermal correction to Gibbs Free Energy 0.067855 Eh
Sum of electronic and zero-point Energies -474.188422 Eh
Sum of electronic and thermal Energies -474.179500 Eh
Sum of electronic and thermal Enthalpies -474.178556 Eh
Sum of electronic and thermal Free Energies -474.223804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2277 -2.6901 0.0059 7.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8046 -56.0117 -57.1577 -3.8466 0.0135 -0.0050

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