GENERAL INFO

Title: 000054164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34940
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: -1079.86739668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6071 1.3133 1.2265 12.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9511 -145.2468 -127.4289 8.6708 0.6275 1.4929

JOB |

Energies

Energy Value Units
SCF Done: -1079.86736183 Eh
Zero-point correction 0.321333 Eh
Thermal correction to Energy 0.342915 Eh
Thermal correction to Enthalpy 0.343859 Eh
Thermal correction to Gibbs Free Energy 0.268958 Eh
Sum of electronic and zero-point Energies -1079.546028 Eh
Sum of electronic and thermal Energies -1079.524447 Eh
Sum of electronic and thermal Enthalpies -1079.523503 Eh
Sum of electronic and thermal Free Energies -1079.598404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5958 0.6438 -1.7569 12.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5715 -144.6036 -127.5434 -7.4042 3.4201 1.1140

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