GENERAL INFO

Title: 000102781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1268.36982320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 0.3993 -3.8299 6.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5639 -134.1371 -144.2869 12.0192 1.5692 3.1737

JOB |

Energies

Energy Value Units
SCF Done: -1268.36981775 Eh
Zero-point correction 0.338705 Eh
Thermal correction to Energy 0.364000 Eh
Thermal correction to Enthalpy 0.364944 Eh
Thermal correction to Gibbs Free Energy 0.276616 Eh
Sum of electronic and zero-point Energies -1268.031113 Eh
Sum of electronic and thermal Energies -1268.005818 Eh
Sum of electronic and thermal Enthalpies -1268.004874 Eh
Sum of electronic and thermal Free Energies -1268.093201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5440 -1.3703 -4.0525 6.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2873 -131.7650 -144.5266 0.7914 -1.9797 -3.9077

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