GENERAL INFO

Title: 000187177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -684.640275599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8275 -1.6351 -0.6096 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1948 -95.3875 -78.8034 19.5470 3.4641 4.6707

JOB |

Energies

Energy Value Units
SCF Done: -684.640271989 Eh
Zero-point correction 0.217348 Eh
Thermal correction to Energy 0.232634 Eh
Thermal correction to Enthalpy 0.233578 Eh
Thermal correction to Gibbs Free Energy 0.171743 Eh
Sum of electronic and zero-point Energies -684.422924 Eh
Sum of electronic and thermal Energies -684.407638 Eh
Sum of electronic and thermal Enthalpies -684.406694 Eh
Sum of electronic and thermal Free Energies -684.468529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9611 -1.5776 -0.2227 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7247 -89.2405 -81.7725 20.7457 -1.7836 7.7076

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