GENERAL INFO

Title: 000262755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12S2
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: -1412.02881394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2770 -3.5195 0.5177 3.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0861 -114.4171 -120.4152 -6.0491 -9.6495 4.0092

JOB |

Energies

Energy Value Units
SCF Done: -1412.02887228 Eh
Zero-point correction 0.226290 Eh
Thermal correction to Energy 0.241772 Eh
Thermal correction to Enthalpy 0.242716 Eh
Thermal correction to Gibbs Free Energy 0.179661 Eh
Sum of electronic and zero-point Energies -1411.802582 Eh
Sum of electronic and thermal Energies -1411.787100 Eh
Sum of electronic and thermal Enthalpies -1411.786156 Eh
Sum of electronic and thermal Free Energies -1411.849211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7657 3.3286 -0.2998 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1842 -111.2304 -120.6434 5.3700 8.9514 5.0987

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