GENERAL INFO

Title: 000174075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105629
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: -1025.82717677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1516 -1.5842 -2.7878 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0661 -128.4558 -137.6345 5.6088 -15.1503 0.2918

JOB |

Energies

Energy Value Units
SCF Done: -1025.82705905 Eh
Zero-point correction 0.320508 Eh
Thermal correction to Energy 0.340339 Eh
Thermal correction to Enthalpy 0.341284 Eh
Thermal correction to Gibbs Free Energy 0.270434 Eh
Sum of electronic and zero-point Energies -1025.506551 Eh
Sum of electronic and thermal Energies -1025.486720 Eh
Sum of electronic and thermal Enthalpies -1025.485776 Eh
Sum of electronic and thermal Free Energies -1025.556625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9391 0.4787 3.3045 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6147 -131.9543 -135.1669 -13.4721 -5.0300 -4.8538

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