GENERAL INFO

Title: 000270011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173982
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: -1411.98589856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0663 -0.2024 -0.4045 2.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8977 -129.3881 -105.8029 -0.4190 -2.8279 0.1532

JOB |

Energies

Energy Value Units
SCF Done: -1411.98591401 Eh
Zero-point correction 0.225013 Eh
Thermal correction to Energy 0.240579 Eh
Thermal correction to Enthalpy 0.241523 Eh
Thermal correction to Gibbs Free Energy 0.179495 Eh
Sum of electronic and zero-point Energies -1411.760901 Eh
Sum of electronic and thermal Energies -1411.745335 Eh
Sum of electronic and thermal Enthalpies -1411.744391 Eh
Sum of electronic and thermal Free Energies -1411.806419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0677 0.4158 0.1616 2.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9747 -105.9097 -129.3330 -2.6884 -0.0170 -1.1494

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