GENERAL INFO

Title: 000021551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -949.476182521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9998 -2.3416 -0.0002 4.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8340 -120.9649 -115.9841 -3.3233 -0.0031 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -949.476179620 Eh
Zero-point correction 0.290493 Eh
Thermal correction to Energy 0.309302 Eh
Thermal correction to Enthalpy 0.310246 Eh
Thermal correction to Gibbs Free Energy 0.240027 Eh
Sum of electronic and zero-point Energies -949.185687 Eh
Sum of electronic and thermal Energies -949.166878 Eh
Sum of electronic and thermal Enthalpies -949.165933 Eh
Sum of electronic and thermal Free Energies -949.236153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9848 2.3670 0.0002 4.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0528 -121.0420 -115.9841 3.2081 0.0022 -0.0036

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