GENERAL INFO

Title: 000149767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -551.875255283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0338 1.8134 -0.4120 4.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1107 -55.2683 -65.5236 -2.7060 0.1813 1.2961

JOB |

Energies

Energy Value Units
SCF Done: -551.875257571 Eh
Zero-point correction 0.154150 Eh
Thermal correction to Energy 0.165144 Eh
Thermal correction to Enthalpy 0.166089 Eh
Thermal correction to Gibbs Free Energy 0.118329 Eh
Sum of electronic and zero-point Energies -551.721107 Eh
Sum of electronic and thermal Energies -551.710113 Eh
Sum of electronic and thermal Enthalpies -551.709169 Eh
Sum of electronic and thermal Free Energies -551.756928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1238 -1.5068 0.6721 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6785 -55.4079 -65.7393 3.3236 -0.3953 -0.1047

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