GENERAL INFO

Title: 000038893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1253.19856733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0928 -1.2114 -0.7624 10.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2425 -150.5955 -146.1537 10.2194 4.6546 11.6951

JOB |

Energies

Energy Value Units
SCF Done: -1253.19853088 Eh
Zero-point correction 0.355365 Eh
Thermal correction to Energy 0.381094 Eh
Thermal correction to Enthalpy 0.382038 Eh
Thermal correction to Gibbs Free Energy 0.295557 Eh
Sum of electronic and zero-point Energies -1252.843166 Eh
Sum of electronic and thermal Energies -1252.817437 Eh
Sum of electronic and thermal Enthalpies -1252.816493 Eh
Sum of electronic and thermal Free Energies -1252.902974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1160 1.1923 0.3961 10.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1116 -141.5273 -154.6151 -8.2335 -2.8061 10.0090

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