GENERAL INFO

Title: 000195459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 6
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: -1230.41574517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6096 -3.0224 -1.5324 7.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2724 -134.9515 -138.5701 30.7457 16.0200 -0.4464

JOB |

Energies

Energy Value Units
SCF Done: -1230.41574303 Eh
Zero-point correction 0.336034 Eh
Thermal correction to Energy 0.359350 Eh
Thermal correction to Enthalpy 0.360294 Eh
Thermal correction to Gibbs Free Energy 0.283456 Eh
Sum of electronic and zero-point Energies -1230.079709 Eh
Sum of electronic and thermal Energies -1230.056393 Eh
Sum of electronic and thermal Enthalpies -1230.055449 Eh
Sum of electronic and thermal Free Energies -1230.132287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6216 2.9928 1.5385 7.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6631 -135.2485 -138.4923 -30.7076 -15.9663 -0.4519

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