GENERAL INFO

Title: 000030453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 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: -969.143970969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0383 1.8720 -0.0006 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2341 -113.6341 -118.7367 -6.7824 6.7169 1.6123

JOB |

Energies

Energy Value Units
SCF Done: -969.143962351 Eh
Zero-point correction 0.277954 Eh
Thermal correction to Energy 0.295820 Eh
Thermal correction to Enthalpy 0.296765 Eh
Thermal correction to Gibbs Free Energy 0.229147 Eh
Sum of electronic and zero-point Energies -968.866009 Eh
Sum of electronic and thermal Energies -968.848142 Eh
Sum of electronic and thermal Enthalpies -968.847198 Eh
Sum of electronic and thermal Free Energies -968.914816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0467 1.8609 0.0769 2.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1166 -113.6623 -118.6007 -6.5609 6.5005 1.8033

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