GENERAL INFO

Title: 000284509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14S2
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: -1413.13080560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -2.3900 0.0409 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0193 -121.2368 -119.4613 -0.0156 2.9477 0.0450

JOB |

Energies

Energy Value Units
SCF Done: -1413.13080452 Eh
Zero-point correction 0.245106 Eh
Thermal correction to Energy 0.263041 Eh
Thermal correction to Enthalpy 0.263985 Eh
Thermal correction to Gibbs Free Energy 0.192822 Eh
Sum of electronic and zero-point Energies -1412.885698 Eh
Sum of electronic and thermal Energies -1412.867764 Eh
Sum of electronic and thermal Enthalpies -1412.866819 Eh
Sum of electronic and thermal Free Energies -1412.937983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 2.3904 -0.0089 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0211 -119.7549 -119.4582 -0.0406 -2.9573 -0.0103

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