GENERAL INFO

Title: 000194735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 3 S 2
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: -1945.21343998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3969 4.8872 1.4831 8.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1100 -181.1394 -191.0697 8.9315 24.6635 18.8217

JOB |

Energies

Energy Value Units
SCF Done: -1945.21345333 Eh
Zero-point correction 0.430704 Eh
Thermal correction to Energy 0.458433 Eh
Thermal correction to Enthalpy 0.459377 Eh
Thermal correction to Gibbs Free Energy 0.371352 Eh
Sum of electronic and zero-point Energies -1944.782750 Eh
Sum of electronic and thermal Energies -1944.755021 Eh
Sum of electronic and thermal Enthalpies -1944.754077 Eh
Sum of electronic and thermal Free Energies -1944.842102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7494 -4.4267 -1.3587 8.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3597 -182.3677 -187.5695 -6.0095 -23.5920 20.5465

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