GENERAL INFO

Title: 000241118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O3
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: -1101.79216831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -8.8516 -0.1333 8.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9048 -127.6487 -147.5011 -0.0021 0.0271 0.3233

JOB |

Energies

Energy Value Units
SCF Done: -1101.79216890 Eh
Zero-point correction 0.324126 Eh
Thermal correction to Energy 0.346442 Eh
Thermal correction to Enthalpy 0.347386 Eh
Thermal correction to Gibbs Free Energy 0.270467 Eh
Sum of electronic and zero-point Energies -1101.468043 Eh
Sum of electronic and thermal Energies -1101.445727 Eh
Sum of electronic and thermal Enthalpies -1101.444782 Eh
Sum of electronic and thermal Free Energies -1101.521702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -8.8525 0.0314 8.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9049 -128.6157 -147.5066 0.0000 0.0267 -0.0015

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