GENERAL INFO

Title: 000090968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -645.434639676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0687 -2.7425 -0.1552 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7279 -70.3293 -76.2282 -11.2991 6.8974 -0.5201

JOB |

Energies

Energy Value Units
SCF Done: -645.434650343 Eh
Zero-point correction 0.190509 Eh
Thermal correction to Energy 0.204210 Eh
Thermal correction to Enthalpy 0.205154 Eh
Thermal correction to Gibbs Free Energy 0.149390 Eh
Sum of electronic and zero-point Energies -645.244141 Eh
Sum of electronic and thermal Energies -645.230441 Eh
Sum of electronic and thermal Enthalpies -645.229497 Eh
Sum of electronic and thermal Free Energies -645.285260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8364 2.9838 -0.1231 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3287 -72.1432 -76.1632 -9.9703 -7.1900 0.0363

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