GENERAL INFO

Title: 000084460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -587.764725079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1716 -0.0073 -0.3309 1.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3806 -78.4508 -65.4426 -0.5071 4.7488 -0.2570

JOB |

Energies

Energy Value Units
SCF Done: -587.764730582 Eh
Zero-point correction 0.128325 Eh
Thermal correction to Energy 0.138518 Eh
Thermal correction to Enthalpy 0.139462 Eh
Thermal correction to Gibbs Free Energy 0.091212 Eh
Sum of electronic and zero-point Energies -587.636405 Eh
Sum of electronic and thermal Energies -587.626212 Eh
Sum of electronic and thermal Enthalpies -587.625268 Eh
Sum of electronic and thermal Free Energies -587.673518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1614 0.0011 -0.3658 1.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0076 -78.4601 -65.6767 0.0099 3.9460 -0.0021

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