GENERAL INFO

Title: 000081734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52771
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: -664.853981783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1435 1.4238 -0.6521 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8142 -87.3867 -81.3882 8.1210 -3.6505 -7.2665

JOB |

Energies

Energy Value Units
SCF Done: -664.853981946 Eh
Zero-point correction 0.148709 Eh
Thermal correction to Energy 0.160081 Eh
Thermal correction to Enthalpy 0.161025 Eh
Thermal correction to Gibbs Free Energy 0.110795 Eh
Sum of electronic and zero-point Energies -664.705273 Eh
Sum of electronic and thermal Energies -664.693901 Eh
Sum of electronic and thermal Enthalpies -664.692957 Eh
Sum of electronic and thermal Free Energies -664.743187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1328 1.4303 0.6567 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5815 -87.5491 -81.3751 -7.8760 -3.6531 7.2074

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