GENERAL INFO

Title: 000135775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1023.87579535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3780 0.6525 0.8152 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2848 -100.1494 -133.0706 -7.6505 -4.4293 -3.2739

JOB |

Energies

Energy Value Units
SCF Done: -1023.87577263 Eh
Zero-point correction 0.301620 Eh
Thermal correction to Energy 0.323197 Eh
Thermal correction to Enthalpy 0.324141 Eh
Thermal correction to Gibbs Free Energy 0.247603 Eh
Sum of electronic and zero-point Energies -1023.574153 Eh
Sum of electronic and thermal Energies -1023.552576 Eh
Sum of electronic and thermal Enthalpies -1023.551632 Eh
Sum of electronic and thermal Free Energies -1023.628170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3414 -0.7579 -0.8739 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0415 -100.5342 -133.5725 6.6018 4.7981 -1.7848

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