GENERAL INFO

Title: 000284360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O4S2
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: -1872.89712032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 1.3767 0.0019 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0896 -159.1186 -184.8059 0.0363 -15.9083 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -1872.89711231 Eh
Zero-point correction 0.415908 Eh
Thermal correction to Energy 0.444172 Eh
Thermal correction to Enthalpy 0.445116 Eh
Thermal correction to Gibbs Free Energy 0.349376 Eh
Sum of electronic and zero-point Energies -1872.481205 Eh
Sum of electronic and thermal Energies -1872.452941 Eh
Sum of electronic and thermal Enthalpies -1872.451997 Eh
Sum of electronic and thermal Free Energies -1872.547736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.3768 -0.0006 1.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8960 -157.8922 -184.9995 0.0021 -15.8296 -0.0064

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