GENERAL INFO

Title: 000243267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147837
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: -664.888109080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1077 2.4410 0.7109 5.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1590 -89.1240 -79.9855 -9.4968 -3.1253 -0.1021

JOB |

Energies

Energy Value Units
SCF Done: -664.888111517 Eh
Zero-point correction 0.148753 Eh
Thermal correction to Energy 0.160414 Eh
Thermal correction to Enthalpy 0.161359 Eh
Thermal correction to Gibbs Free Energy 0.110326 Eh
Sum of electronic and zero-point Energies -664.739359 Eh
Sum of electronic and thermal Energies -664.727697 Eh
Sum of electronic and thermal Enthalpies -664.726753 Eh
Sum of electronic and thermal Free Energies -664.777785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0257 -2.5860 0.7789 5.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5937 -89.5992 -80.1841 -8.7610 2.8551 0.3329

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