GENERAL INFO

Title: 000288746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO2
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: -474.351848543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1265 3.3209 0.0000 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0951 -59.3585 -60.0040 -12.9827 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -474.351847776 Eh
Zero-point correction 0.107916 Eh
Thermal correction to Energy 0.114983 Eh
Thermal correction to Enthalpy 0.115928 Eh
Thermal correction to Gibbs Free Energy 0.076249 Eh
Sum of electronic and zero-point Energies -474.243932 Eh
Sum of electronic and thermal Energies -474.236864 Eh
Sum of electronic and thermal Enthalpies -474.235920 Eh
Sum of electronic and thermal Free Energies -474.275599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1193 3.3211 0.0000 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1573 -59.3259 -60.0040 -12.9235 0.0004 0.0001

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