GENERAL INFO

Title: 000125384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 5
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: -968.529995715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1140 4.5701 -1.8282 6.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3335 -124.4293 -112.6255 -20.9856 -7.7588 -5.3791

JOB |

Energies

Energy Value Units
SCF Done: -968.530032130 Eh
Zero-point correction 0.286096 Eh
Thermal correction to Energy 0.304888 Eh
Thermal correction to Enthalpy 0.305832 Eh
Thermal correction to Gibbs Free Energy 0.239498 Eh
Sum of electronic and zero-point Energies -968.243937 Eh
Sum of electronic and thermal Energies -968.225144 Eh
Sum of electronic and thermal Enthalpies -968.224200 Eh
Sum of electronic and thermal Free Energies -968.290534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3431 -3.0008 -1.8955 6.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8812 -135.0534 -111.1096 -7.4393 7.6395 3.6875

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