GENERAL INFO

Title: 000278066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177235
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: -626.763535301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1594 -0.0001 2.1008 3.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7742 -83.9942 -74.4551 -0.0005 -6.5474 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -626.763528168 Eh
Zero-point correction 0.143079 Eh
Thermal correction to Energy 0.154192 Eh
Thermal correction to Enthalpy 0.155136 Eh
Thermal correction to Gibbs Free Energy 0.104999 Eh
Sum of electronic and zero-point Energies -626.620450 Eh
Sum of electronic and thermal Energies -626.609336 Eh
Sum of electronic and thermal Enthalpies -626.608392 Eh
Sum of electronic and thermal Free Energies -626.658529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0701 0.0000 2.2294 3.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6644 -83.9944 -75.2843 0.0000 -5.7984 0.0000

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