GENERAL INFO

Title: 000076604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -550.708649675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3741 4.8101 -1.5208 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0478 -57.7765 -67.4039 -15.9777 4.5102 0.9499

JOB |

Energies

Energy Value Units
SCF Done: -550.708649477 Eh
Zero-point correction 0.132138 Eh
Thermal correction to Energy 0.142203 Eh
Thermal correction to Enthalpy 0.143147 Eh
Thermal correction to Gibbs Free Energy 0.096784 Eh
Sum of electronic and zero-point Energies -550.576512 Eh
Sum of electronic and thermal Energies -550.566446 Eh
Sum of electronic and thermal Enthalpies -550.565502 Eh
Sum of electronic and thermal Free Energies -550.611865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 4.8270 1.4700 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9788 -58.7009 -66.8895 16.0203 4.8037 -0.2210

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