GENERAL INFO

Title: 000137566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70910
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: -550.722183387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4636 -1.1577 0.0760 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3431 -55.4522 -67.5263 -2.3654 -0.0209 -0.3458

JOB |

Energies

Energy Value Units
SCF Done: -550.722179297 Eh
Zero-point correction 0.132786 Eh
Thermal correction to Energy 0.142708 Eh
Thermal correction to Enthalpy 0.143652 Eh
Thermal correction to Gibbs Free Energy 0.097811 Eh
Sum of electronic and zero-point Energies -550.589394 Eh
Sum of electronic and thermal Energies -550.579472 Eh
Sum of electronic and thermal Enthalpies -550.578528 Eh
Sum of electronic and thermal Free Energies -550.624368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4861 -1.0906 0.0110 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0780 -55.4531 -67.5357 2.7127 0.0608 -0.0370

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