GENERAL INFO

Title: 000007449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -549.403544408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1062 2.1970 -0.0032 2.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2084 -55.1138 -62.8241 2.0841 0.0145 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -549.403544593 Eh
Zero-point correction 0.108848 Eh
Thermal correction to Energy 0.117882 Eh
Thermal correction to Enthalpy 0.118826 Eh
Thermal correction to Gibbs Free Energy 0.073846 Eh
Sum of electronic and zero-point Energies -549.294696 Eh
Sum of electronic and thermal Energies -549.285663 Eh
Sum of electronic and thermal Enthalpies -549.284719 Eh
Sum of electronic and thermal Free Energies -549.329699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1012 2.1995 -0.0032 2.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1308 -55.0214 -62.8241 2.0680 0.0146 0.0018

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