GENERAL INFO

Title: 000129630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 O 8
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: -1649.46751154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1013 7.6747 -4.7600 10.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8711 -184.3847 -195.5078 -19.1713 -1.5430 11.0108

JOB |

Energies

Energy Value Units
SCF Done: -1649.46755485 Eh
Zero-point correction 0.423437 Eh
Thermal correction to Energy 0.456474 Eh
Thermal correction to Enthalpy 0.457418 Eh
Thermal correction to Gibbs Free Energy 0.354132 Eh
Sum of electronic and zero-point Energies -1649.044117 Eh
Sum of electronic and thermal Energies -1649.011081 Eh
Sum of electronic and thermal Enthalpies -1649.010136 Eh
Sum of electronic and thermal Free Energies -1649.113423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3192 -7.8137 -4.2705 10.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4389 -185.1918 -195.0460 -20.2522 1.7829 -11.2945

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