GENERAL INFO

Title: 000156893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95318
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: -628.198558466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3846 0.8238 -1.0198 1.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8841 -67.0203 -76.2656 -3.5746 -8.6767 0.4579

JOB |

Energies

Energy Value Units
SCF Done: -628.198545569 Eh
Zero-point correction 0.177756 Eh
Thermal correction to Energy 0.191812 Eh
Thermal correction to Enthalpy 0.192756 Eh
Thermal correction to Gibbs Free Energy 0.135473 Eh
Sum of electronic and zero-point Energies -628.020790 Eh
Sum of electronic and thermal Energies -628.006734 Eh
Sum of electronic and thermal Enthalpies -628.005790 Eh
Sum of electronic and thermal Free Energies -628.063073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 -1.0114 -0.7452 1.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0039 -67.7721 -75.3174 0.8826 9.8083 -1.5026

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