GENERAL INFO

Title: 000283688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O4
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: -1082.45483123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4092 0.2526 -1.9517 2.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0679 -126.2128 -124.7498 2.3312 7.1204 -11.5359

JOB |

Energies

Energy Value Units
SCF Done: -1082.45484429 Eh
Zero-point correction 0.285249 Eh
Thermal correction to Energy 0.306751 Eh
Thermal correction to Enthalpy 0.307695 Eh
Thermal correction to Gibbs Free Energy 0.232260 Eh
Sum of electronic and zero-point Energies -1082.169595 Eh
Sum of electronic and thermal Energies -1082.148094 Eh
Sum of electronic and thermal Enthalpies -1082.147150 Eh
Sum of electronic and thermal Free Energies -1082.222584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3090 1.6848 -1.1437 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4073 -114.0649 -137.4975 -3.6026 3.8664 1.5328

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