GENERAL INFO

Title: 000296041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4
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: -969.560947372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6541 0.7061 0.0184 2.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5943 -106.8464 -120.5585 -7.4651 -0.0651 1.3459

JOB |

Energies

Energy Value Units
SCF Done: -969.560941703 Eh
Zero-point correction 0.291654 Eh
Thermal correction to Energy 0.311384 Eh
Thermal correction to Enthalpy 0.312329 Eh
Thermal correction to Gibbs Free Energy 0.241966 Eh
Sum of electronic and zero-point Energies -969.269287 Eh
Sum of electronic and thermal Energies -969.249557 Eh
Sum of electronic and thermal Enthalpies -969.248613 Eh
Sum of electronic and thermal Free Energies -969.318975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6648 0.6565 -0.1125 2.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4739 -106.5766 -120.6127 -7.7429 1.0288 -1.0705

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