GENERAL INFO

Title: 000115199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1270.66925676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9867 -2.2428 0.7447 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1941 -169.9951 -162.7461 17.7489 4.7865 5.6667

JOB |

Energies

Energy Value Units
SCF Done: -1270.66911599 Eh
Zero-point correction 0.373609 Eh
Thermal correction to Energy 0.397922 Eh
Thermal correction to Enthalpy 0.398866 Eh
Thermal correction to Gibbs Free Energy 0.315819 Eh
Sum of electronic and zero-point Energies -1270.295507 Eh
Sum of electronic and thermal Energies -1270.271194 Eh
Sum of electronic and thermal Enthalpies -1270.270250 Eh
Sum of electronic and thermal Free Energies -1270.353297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 -3.5475 -0.6682 3.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2469 -147.1432 -163.1502 -13.2438 -0.6538 -8.9733

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