GENERAL INFO

Title: 000296678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3S2
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: -1638.51397658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8183 -3.7260 -0.7650 8.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1411 -134.3369 -137.8368 18.7178 -8.8884 -0.4777

JOB |

Energies

Energy Value Units
SCF Done: -1638.51397551 Eh
Zero-point correction 0.258660 Eh
Thermal correction to Energy 0.278428 Eh
Thermal correction to Enthalpy 0.279373 Eh
Thermal correction to Gibbs Free Energy 0.207020 Eh
Sum of electronic and zero-point Energies -1638.255316 Eh
Sum of electronic and thermal Energies -1638.235547 Eh
Sum of electronic and thermal Enthalpies -1638.234603 Eh
Sum of electronic and thermal Free Energies -1638.306955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4086 4.2083 -1.7331 8.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1039 -134.8331 -137.0989 16.7348 6.5570 0.5861

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