GENERAL INFO

Title: 000195241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -628.244442278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2575 -1.0907 -0.7228 1.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5681 -63.3256 -76.4457 0.5421 -1.3081 0.0263

JOB |

Energies

Energy Value Units
SCF Done: -628.244395581 Eh
Zero-point correction 0.181511 Eh
Thermal correction to Energy 0.193630 Eh
Thermal correction to Enthalpy 0.194574 Eh
Thermal correction to Gibbs Free Energy 0.141257 Eh
Sum of electronic and zero-point Energies -628.062884 Eh
Sum of electronic and thermal Energies -628.050765 Eh
Sum of electronic and thermal Enthalpies -628.049821 Eh
Sum of electronic and thermal Free Energies -628.103139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2878 -1.1125 -0.6304 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7203 -63.5413 -76.2349 0.1645 -1.3999 -1.3930

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