GENERAL INFO

Title: 000133410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 3
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: -988.816659199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 2.6275 0.4921 2.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8264 -131.7630 -113.7042 -11.3367 -10.4064 1.2523

JOB |

Energies

Energy Value Units
SCF Done: -988.816594849 Eh
Zero-point correction 0.328211 Eh
Thermal correction to Energy 0.350681 Eh
Thermal correction to Enthalpy 0.351625 Eh
Thermal correction to Gibbs Free Energy 0.273686 Eh
Sum of electronic and zero-point Energies -988.488384 Eh
Sum of electronic and thermal Energies -988.465914 Eh
Sum of electronic and thermal Enthalpies -988.464970 Eh
Sum of electronic and thermal Free Energies -988.542908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5326 -2.0610 1.6596 2.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7195 -128.4150 -125.9612 15.3267 -0.2279 12.1442

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