GENERAL INFO

Title: 000275697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4S2
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: -1912.11207328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7856 -10.8900 -0.8973 11.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7185 -203.7741 -191.6558 9.7753 16.8425 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -1912.11194663 Eh
Zero-point correction 0.439364 Eh
Thermal correction to Energy 0.469679 Eh
Thermal correction to Enthalpy 0.470623 Eh
Thermal correction to Gibbs Free Energy 0.377196 Eh
Sum of electronic and zero-point Energies -1911.672582 Eh
Sum of electronic and thermal Energies -1911.642268 Eh
Sum of electronic and thermal Enthalpies -1911.641324 Eh
Sum of electronic and thermal Free Energies -1911.734750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1281 7.6320 1.6859 11.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8561 -178.2411 -192.5186 16.6936 -9.9058 -10.9035

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