GENERAL INFO

Title: 000127037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -588.986945430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7360 0.0842 0.8596 1.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9727 -54.0996 -67.8930 -3.6840 2.5669 2.7282

JOB |

Energies

Energy Value Units
SCF Done: -588.986952150 Eh
Zero-point correction 0.153643 Eh
Thermal correction to Energy 0.164443 Eh
Thermal correction to Enthalpy 0.165387 Eh
Thermal correction to Gibbs Free Energy 0.114891 Eh
Sum of electronic and zero-point Energies -588.833309 Eh
Sum of electronic and thermal Energies -588.822509 Eh
Sum of electronic and thermal Enthalpies -588.821565 Eh
Sum of electronic and thermal Free Energies -588.872061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 0.1960 -0.6251 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8773 -53.6664 -68.1851 1.7857 -2.8400 3.3903

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