GENERAL INFO

Title: 000172189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1869.49423957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6939 2.0235 -0.5414 2.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3484 -159.9368 -167.9431 16.5652 -5.6275 -4.3003

JOB |

Energies

Energy Value Units
SCF Done: -1869.49426430 Eh
Zero-point correction 0.417514 Eh
Thermal correction to Energy 0.445284 Eh
Thermal correction to Enthalpy 0.446228 Eh
Thermal correction to Gibbs Free Energy 0.357504 Eh
Sum of electronic and zero-point Energies -1869.076750 Eh
Sum of electronic and thermal Energies -1869.048980 Eh
Sum of electronic and thermal Enthalpies -1869.048036 Eh
Sum of electronic and thermal Free Energies -1869.136760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 1.4408 0.4633 1.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5442 -158.4713 -168.2250 -23.8693 -2.2310 3.8557

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