GENERAL INFO

Title: 000133294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: -1006.15162537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9372 0.3832 -0.7132 5.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2781 -127.7804 -124.9529 -5.2291 5.0346 1.3451

JOB |

Energies

Energy Value Units
SCF Done: -1006.15162877 Eh
Zero-point correction 0.342455 Eh
Thermal correction to Energy 0.364669 Eh
Thermal correction to Enthalpy 0.365614 Eh
Thermal correction to Gibbs Free Energy 0.289441 Eh
Sum of electronic and zero-point Energies -1005.809174 Eh
Sum of electronic and thermal Energies -1005.786959 Eh
Sum of electronic and thermal Enthalpies -1005.786015 Eh
Sum of electronic and thermal Free Energies -1005.862187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9445 0.3536 0.6662 5.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0048 -127.7226 -125.1485 4.9585 5.0614 -1.4919

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