GENERAL INFO

Title: 000092647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 4 O 2 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: -1581.78919024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1559 0.0739 -0.0396 11.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8783 -160.6902 -177.8515 -2.6131 -0.1311 0.8951

JOB |

Energies

Energy Value Units
SCF Done: -1581.78920812 Eh
Zero-point correction 0.439244 Eh
Thermal correction to Energy 0.467138 Eh
Thermal correction to Enthalpy 0.468082 Eh
Thermal correction to Gibbs Free Energy 0.378816 Eh
Sum of electronic and zero-point Energies -1581.349964 Eh
Sum of electronic and thermal Energies -1581.322071 Eh
Sum of electronic and thermal Enthalpies -1581.321126 Eh
Sum of electronic and thermal Free Energies -1581.410392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1503 0.3649 0.0311 11.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7045 -160.5833 -177.8199 1.4779 -0.3229 1.1694

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