GENERAL INFO

Title: 000073863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 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: -664.876799025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0537 -4.3899 0.2990 4.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9984 -74.2876 -83.0365 -0.6277 0.0867 -0.4354

JOB |

Energies

Energy Value Units
SCF Done: -664.876797433 Eh
Zero-point correction 0.150595 Eh
Thermal correction to Energy 0.161764 Eh
Thermal correction to Enthalpy 0.162708 Eh
Thermal correction to Gibbs Free Energy 0.111965 Eh
Sum of electronic and zero-point Energies -664.726202 Eh
Sum of electronic and thermal Energies -664.715033 Eh
Sum of electronic and thermal Enthalpies -664.714089 Eh
Sum of electronic and thermal Free Energies -664.764833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0399 4.4064 0.0390 4.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6058 -74.2269 -83.0536 1.1035 -0.1054 0.1090

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