GENERAL INFO

Title: 000013116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 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: -1215.27856667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6475 0.9264 -1.0669 3.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7318 -143.9563 -147.8544 -12.9046 -15.2365 -3.4204

JOB |

Energies

Energy Value Units
SCF Done: -1215.27848832 Eh
Zero-point correction 0.351987 Eh
Thermal correction to Energy 0.375678 Eh
Thermal correction to Enthalpy 0.376622 Eh
Thermal correction to Gibbs Free Energy 0.300104 Eh
Sum of electronic and zero-point Energies -1214.926502 Eh
Sum of electronic and thermal Energies -1214.902811 Eh
Sum of electronic and thermal Enthalpies -1214.901867 Eh
Sum of electronic and thermal Free Energies -1214.978385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6946 -1.0057 0.7968 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9124 -143.3962 -149.9643 11.5225 13.9324 -3.7068

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