GENERAL INFO

Title: 000172995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1550.67850163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3558 4.9672 -3.9266 8.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0985 -161.7920 -180.4587 -21.9373 30.6500 8.2755

JOB |

Energies

Energy Value Units
SCF Done: -1550.67848446 Eh
Zero-point correction 0.477973 Eh
Thermal correction to Energy 0.507402 Eh
Thermal correction to Enthalpy 0.508346 Eh
Thermal correction to Gibbs Free Energy 0.417080 Eh
Sum of electronic and zero-point Energies -1550.200511 Eh
Sum of electronic and thermal Energies -1550.171082 Eh
Sum of electronic and thermal Enthalpies -1550.170138 Eh
Sum of electronic and thermal Free Energies -1550.261404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5549 4.8061 3.7974 8.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0002 -159.7174 -179.4648 18.9457 29.2768 -6.8446

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