GENERAL INFO

Title: 000296679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14OS2
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: -1488.35980544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2368 2.2895 1.1423 4.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1347 -127.2203 -123.0225 7.7733 -4.0960 0.4059

JOB |

Energies

Energy Value Units
SCF Done: -1488.35976678 Eh
Zero-point correction 0.253302 Eh
Thermal correction to Energy 0.269440 Eh
Thermal correction to Enthalpy 0.270385 Eh
Thermal correction to Gibbs Free Energy 0.206807 Eh
Sum of electronic and zero-point Energies -1488.106465 Eh
Sum of electronic and thermal Energies -1488.090326 Eh
Sum of electronic and thermal Enthalpies -1488.089382 Eh
Sum of electronic and thermal Free Energies -1488.152960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1372 1.8855 -1.9545 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3229 -125.1822 -122.4578 -6.6578 -3.5272 0.7724

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