GENERAL INFO

Title: 000085180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54437
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: -550.639789541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7595 -1.7017 -0.0004 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8097 -66.8466 -64.3295 19.5510 0.0004 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -550.639787832 Eh
Zero-point correction 0.131587 Eh
Thermal correction to Energy 0.141563 Eh
Thermal correction to Enthalpy 0.142507 Eh
Thermal correction to Gibbs Free Energy 0.095353 Eh
Sum of electronic and zero-point Energies -550.508201 Eh
Sum of electronic and thermal Energies -550.498225 Eh
Sum of electronic and thermal Enthalpies -550.497280 Eh
Sum of electronic and thermal Free Energies -550.544434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7227 1.7390 0.0004 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2688 -67.4970 -64.3296 -19.3966 -0.0010 -0.0024

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