GENERAL INFO

Title: 000069256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 4
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: -625.856516129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5602 7.0877 -0.0408 7.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0449 -60.6364 -72.7732 -10.8392 0.1710 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -625.856516528 Eh
Zero-point correction 0.135707 Eh
Thermal correction to Energy 0.146282 Eh
Thermal correction to Enthalpy 0.147226 Eh
Thermal correction to Gibbs Free Energy 0.100346 Eh
Sum of electronic and zero-point Energies -625.720810 Eh
Sum of electronic and thermal Energies -625.710235 Eh
Sum of electronic and thermal Enthalpies -625.709291 Eh
Sum of electronic and thermal Free Energies -625.756170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5801 7.0833 0.0405 7.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1871 -61.2240 -72.7728 11.0832 0.1776 0.0006

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