GENERAL INFO

Title: 000047632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 4
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: -1079.87115213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8980 -6.4588 1.9038 10.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7652 -144.7483 -127.5313 5.6355 -4.5037 -5.2049

JOB |

Energies

Energy Value Units
SCF Done: -1079.87111638 Eh
Zero-point correction 0.321364 Eh
Thermal correction to Energy 0.343479 Eh
Thermal correction to Enthalpy 0.344423 Eh
Thermal correction to Gibbs Free Energy 0.266838 Eh
Sum of electronic and zero-point Energies -1079.549752 Eh
Sum of electronic and thermal Energies -1079.527638 Eh
Sum of electronic and thermal Enthalpies -1079.526694 Eh
Sum of electronic and thermal Free Energies -1079.604279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4384 -5.3444 -2.8225 10.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0333 -144.6299 -125.2641 -5.2074 -4.8881 2.0602

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