GENERAL INFO

Title: 000032559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1155.03704995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6995 1.7901 0.1407 5.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6727 -127.3030 -136.1418 -10.1492 -3.3334 7.4083

JOB |

Energies

Energy Value Units
SCF Done: -1155.03700432 Eh
Zero-point correction 0.326641 Eh
Thermal correction to Energy 0.349669 Eh
Thermal correction to Enthalpy 0.350613 Eh
Thermal correction to Gibbs Free Energy 0.267366 Eh
Sum of electronic and zero-point Energies -1154.710363 Eh
Sum of electronic and thermal Energies -1154.687335 Eh
Sum of electronic and thermal Enthalpies -1154.686391 Eh
Sum of electronic and thermal Free Energies -1154.769639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6381 1.8309 -0.6663 5.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5534 -122.9233 -140.1190 -7.5540 -0.9959 1.8314

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