GENERAL INFO

Title: 000100616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81389
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: -550.629161716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9075 -1.0534 0.1733 5.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7470 -61.6447 -64.7684 -2.7491 -0.1809 -0.0807

JOB |

Energies

Energy Value Units
SCF Done: -550.629174852 Eh
Zero-point correction 0.130025 Eh
Thermal correction to Energy 0.140141 Eh
Thermal correction to Enthalpy 0.141085 Eh
Thermal correction to Gibbs Free Energy 0.094802 Eh
Sum of electronic and zero-point Energies -550.499150 Eh
Sum of electronic and thermal Energies -550.489034 Eh
Sum of electronic and thermal Enthalpies -550.488090 Eh
Sum of electronic and thermal Free Energies -550.534373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9991 0.4869 -0.0002 5.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3304 -62.4026 -64.7619 3.2458 -0.0112 0.0002

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