GENERAL INFO

Title: 000208932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 4 O 5 S 1
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: -1806.93920262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4866 0.9302 -1.8473 5.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9998 -206.9321 -193.3453 -10.3843 25.4064 2.6322

JOB |

Energies

Energy Value Units
SCF Done: -1806.93921867 Eh
Zero-point correction 0.445638 Eh
Thermal correction to Energy 0.477328 Eh
Thermal correction to Enthalpy 0.478272 Eh
Thermal correction to Gibbs Free Energy 0.374925 Eh
Sum of electronic and zero-point Energies -1806.493580 Eh
Sum of electronic and thermal Energies -1806.461891 Eh
Sum of electronic and thermal Enthalpies -1806.460947 Eh
Sum of electronic and thermal Free Energies -1806.564294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3734 2.0898 -1.0668 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6349 -212.2034 -187.5986 -15.4140 20.6724 2.6190

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