GENERAL INFO

Title: 000095698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.944935526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2344 2.3016 -1.1902 4.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3346 -59.0562 -74.0173 10.3565 5.3338 4.4668

JOB |

Energies

Energy Value Units
SCF Done: -589.944962793 Eh
Zero-point correction 0.160706 Eh
Thermal correction to Energy 0.171921 Eh
Thermal correction to Enthalpy 0.172865 Eh
Thermal correction to Gibbs Free Energy 0.123020 Eh
Sum of electronic and zero-point Energies -589.784257 Eh
Sum of electronic and thermal Energies -589.773041 Eh
Sum of electronic and thermal Enthalpies -589.772097 Eh
Sum of electronic and thermal Free Energies -589.821943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2909 -1.9718 -1.5311 4.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7496 -57.6923 -75.3130 10.7179 -3.3830 -1.2479

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