GENERAL INFO

Title: 000152198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1025.79363555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0604 -2.4918 -1.4085 3.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7579 -137.2318 -123.5876 2.1634 -5.8853 -0.6765

JOB |

Energies

Energy Value Units
SCF Done: -1025.79350357 Eh
Zero-point correction 0.317896 Eh
Thermal correction to Energy 0.338771 Eh
Thermal correction to Enthalpy 0.339716 Eh
Thermal correction to Gibbs Free Energy 0.265389 Eh
Sum of electronic and zero-point Energies -1025.475607 Eh
Sum of electronic and thermal Energies -1025.454732 Eh
Sum of electronic and thermal Enthalpies -1025.453788 Eh
Sum of electronic and thermal Free Energies -1025.528114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2665 2.4467 -1.1498 3.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2116 -137.0507 -123.3512 2.1087 6.0707 -0.3395

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