GENERAL INFO

Title: 000259655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3
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: -626.629077678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7183 5.0911 -0.7644 5.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4569 -71.1028 -70.2262 4.3337 2.1975 4.9416

JOB |

Energies

Energy Value Units
SCF Done: -626.629037565 Eh
Zero-point correction 0.139642 Eh
Thermal correction to Energy 0.151579 Eh
Thermal correction to Enthalpy 0.152524 Eh
Thermal correction to Gibbs Free Energy 0.099951 Eh
Sum of electronic and zero-point Energies -626.489396 Eh
Sum of electronic and thermal Energies -626.477458 Eh
Sum of electronic and thermal Enthalpies -626.476514 Eh
Sum of electronic and thermal Free Energies -626.529086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7949 5.1060 0.0892 5.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2654 -72.3332 -68.6829 3.3831 3.0305 4.2767

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