GENERAL INFO

Title: 000095025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 2
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: -797.265640560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8718 0.0460 0.6838 4.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5242 -106.6779 -100.4759 2.1400 0.3736 0.5833

JOB |

Energies

Energy Value Units
SCF Done: -797.265639432 Eh
Zero-point correction 0.268020 Eh
Thermal correction to Energy 0.285371 Eh
Thermal correction to Enthalpy 0.286315 Eh
Thermal correction to Gibbs Free Energy 0.221675 Eh
Sum of electronic and zero-point Energies -796.997619 Eh
Sum of electronic and thermal Energies -796.980268 Eh
Sum of electronic and thermal Enthalpies -796.979324 Eh
Sum of electronic and thermal Free Energies -797.043964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8674 -0.0712 -0.7116 4.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4403 -106.6492 -100.4510 -2.1370 -0.3993 0.6628

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