GENERAL INFO

Title: 000028135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 6
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: -1329.64709163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2111 -2.1671 -3.8774 4.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8324 -172.8696 -148.4694 -6.1937 8.2049 15.2511

JOB |

Energies

Energy Value Units
SCF Done: -1329.64705976 Eh
Zero-point correction 0.384829 Eh
Thermal correction to Energy 0.411583 Eh
Thermal correction to Enthalpy 0.412528 Eh
Thermal correction to Gibbs Free Energy 0.326732 Eh
Sum of electronic and zero-point Energies -1329.262230 Eh
Sum of electronic and thermal Energies -1329.235476 Eh
Sum of electronic and thermal Enthalpies -1329.234532 Eh
Sum of electronic and thermal Free Energies -1329.320328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 1.7700 -4.1101 4.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3591 -177.0665 -145.6864 -4.2603 -6.9334 -11.7992

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