GENERAL INFO

Title: 000240508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20P2S3
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: -2801.57174871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.0004 0.3584 0.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9179 -208.1868 -182.0545 5.7440 -0.0643 0.1435

JOB |

Energies

Energy Value Units
SCF Done: -2801.57163462 Eh
Zero-point correction 0.365062 Eh
Thermal correction to Energy 0.392595 Eh
Thermal correction to Enthalpy 0.393540 Eh
Thermal correction to Gibbs Free Energy 0.301512 Eh
Sum of electronic and zero-point Energies -2801.206572 Eh
Sum of electronic and thermal Energies -2801.179039 Eh
Sum of electronic and thermal Enthalpies -2801.178095 Eh
Sum of electronic and thermal Free Energies -2801.270122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.3593 0.0011 0.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9210 -181.9639 -203.1845 -0.0132 -12.4243 -0.1162

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