GENERAL INFO

Title: 000003832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 5
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: -1230.09570620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8631 1.5281 -4.9437 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0502 -142.1131 -142.4164 6.7368 -22.6432 -4.9215

JOB |

Energies

Energy Value Units
SCF Done: -1230.09574116 Eh
Zero-point correction 0.320095 Eh
Thermal correction to Energy 0.342664 Eh
Thermal correction to Enthalpy 0.343609 Eh
Thermal correction to Gibbs Free Energy 0.264758 Eh
Sum of electronic and zero-point Energies -1229.775646 Eh
Sum of electronic and thermal Energies -1229.753077 Eh
Sum of electronic and thermal Enthalpies -1229.752132 Eh
Sum of electronic and thermal Free Energies -1229.830983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9596 -4.2173 2.9357 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0018 -145.6151 -139.8493 18.5640 -12.3719 -3.2972

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