GENERAL INFO

Title: 000222490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3S3
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: -2229.30010131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0201 4.1398 4.2276 5.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7001 -169.7241 -160.1075 -0.0944 0.0202 3.3620

JOB |

Energies

Energy Value Units
SCF Done: -2229.30011348 Eh
Zero-point correction 0.333469 Eh
Thermal correction to Energy 0.358908 Eh
Thermal correction to Enthalpy 0.359852 Eh
Thermal correction to Gibbs Free Energy 0.274773 Eh
Sum of electronic and zero-point Energies -2228.966644 Eh
Sum of electronic and thermal Energies -2228.941206 Eh
Sum of electronic and thermal Enthalpies -2228.940262 Eh
Sum of electronic and thermal Free Energies -2229.025341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 -4.2029 4.1646 5.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7011 -169.6551 -159.9783 0.1756 0.0300 -3.6052

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