GENERAL INFO

Title: 000298541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O7
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: -1272.24945286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 -4.9780 0.3730 5.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5514 -177.7739 -142.8342 21.1915 6.3400 -7.1440

JOB |

Energies

Energy Value Units
SCF Done: -1272.24943986 Eh
Zero-point correction 0.337627 Eh
Thermal correction to Energy 0.361933 Eh
Thermal correction to Enthalpy 0.362877 Eh
Thermal correction to Gibbs Free Energy 0.282519 Eh
Sum of electronic and zero-point Energies -1271.911813 Eh
Sum of electronic and thermal Energies -1271.887507 Eh
Sum of electronic and thermal Enthalpies -1271.886563 Eh
Sum of electronic and thermal Free Energies -1271.966921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 -5.0039 0.2482 5.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4804 -173.5499 -142.9553 23.8597 7.0704 -6.8579

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