GENERAL INFO

Title: 000160283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 5 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: -1194.33655845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1075 -0.0980 -4.6951 7.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8583 -138.5082 -140.4015 10.4546 -3.2899 0.4017

JOB |

Energies

Energy Value Units
SCF Done: -1194.33654418 Eh
Zero-point correction 0.354827 Eh
Thermal correction to Energy 0.378798 Eh
Thermal correction to Enthalpy 0.379742 Eh
Thermal correction to Gibbs Free Energy 0.299257 Eh
Sum of electronic and zero-point Energies -1193.981717 Eh
Sum of electronic and thermal Energies -1193.957746 Eh
Sum of electronic and thermal Enthalpies -1193.956802 Eh
Sum of electronic and thermal Free Energies -1194.037288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0235 -1.4186 -4.5904 7.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6234 -138.2360 -141.8812 7.8163 -5.0591 0.3500

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