GENERAL INFO

Title: 000264074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3
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: -664.782721562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7201 4.6990 -0.3232 6.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9134 -77.6882 -83.1881 -13.7614 0.5330 -0.0711

JOB |

Energies

Energy Value Units
SCF Done: -664.782723781 Eh
Zero-point correction 0.147957 Eh
Thermal correction to Energy 0.159406 Eh
Thermal correction to Enthalpy 0.160350 Eh
Thermal correction to Gibbs Free Energy 0.110872 Eh
Sum of electronic and zero-point Energies -664.634767 Eh
Sum of electronic and thermal Energies -664.623318 Eh
Sum of electronic and thermal Enthalpies -664.622374 Eh
Sum of electronic and thermal Free Energies -664.671852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0879 4.3100 0.0040 6.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5086 -75.8155 -83.1844 -13.8408 0.0088 0.0117

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