GENERAL INFO

Title: 000081870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52671
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: -684.658125313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9945 -0.1115 1.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2794 -82.8127 -80.8530 -0.0519 0.0140 0.3427

JOB |

Energies

Energy Value Units
SCF Done: -684.658110988 Eh
Zero-point correction 0.219811 Eh
Thermal correction to Energy 0.234248 Eh
Thermal correction to Enthalpy 0.235192 Eh
Thermal correction to Gibbs Free Energy 0.176289 Eh
Sum of electronic and zero-point Energies -684.438300 Eh
Sum of electronic and thermal Energies -684.423863 Eh
Sum of electronic and thermal Enthalpies -684.422919 Eh
Sum of electronic and thermal Free Energies -684.481822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.0011 -0.0227 1.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2792 -82.8496 -80.7958 -0.0010 -0.0008 -0.0981

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