GENERAL INFO

Title: 000193661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -798.867794647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6229 -3.6480 -4.6703 5.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7444 -91.8584 -99.3175 -1.3348 9.4249 1.0438

JOB |

Energies

Energy Value Units
SCF Done: -798.867749401 Eh
Zero-point correction 0.238217 Eh
Thermal correction to Energy 0.253747 Eh
Thermal correction to Enthalpy 0.254691 Eh
Thermal correction to Gibbs Free Energy 0.195341 Eh
Sum of electronic and zero-point Energies -798.629532 Eh
Sum of electronic and thermal Energies -798.614003 Eh
Sum of electronic and thermal Enthalpies -798.613058 Eh
Sum of electronic and thermal Free Energies -798.672409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 -5.7713 -1.4419 5.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4659 -98.3236 -94.3858 -6.4445 3.0169 3.8997

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