GENERAL INFO

Title: 000275302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O3
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: -969.323843670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4077 -4.1649 2.2141 4.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1208 -116.2466 -126.1696 -5.7932 -4.6114 -19.7998

JOB |

Energies

Energy Value Units
SCF Done: -969.323828864 Eh
Zero-point correction 0.278708 Eh
Thermal correction to Energy 0.297692 Eh
Thermal correction to Enthalpy 0.298636 Eh
Thermal correction to Gibbs Free Energy 0.228405 Eh
Sum of electronic and zero-point Energies -969.045121 Eh
Sum of electronic and thermal Energies -969.026137 Eh
Sum of electronic and thermal Enthalpies -969.025193 Eh
Sum of electronic and thermal Free Energies -969.095423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7631 -3.4603 -2.1503 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8834 -123.2030 -123.0784 12.8678 2.5727 19.0167

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