GENERAL INFO

Title: 000263581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2S2
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: -1562.30901423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6282 2.8823 -3.1723 5.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5088 -124.4942 -137.5040 14.0824 16.0943 -1.7266

JOB |

Energies

Energy Value Units
SCF Done: -1562.30903352 Eh
Zero-point correction 0.233241 Eh
Thermal correction to Energy 0.251386 Eh
Thermal correction to Enthalpy 0.252330 Eh
Thermal correction to Gibbs Free Energy 0.184261 Eh
Sum of electronic and zero-point Energies -1562.075793 Eh
Sum of electronic and thermal Energies -1562.057648 Eh
Sum of electronic and thermal Enthalpies -1562.056703 Eh
Sum of electronic and thermal Free Energies -1562.124772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9851 -1.8764 -3.5850 5.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2924 -124.7915 -137.6290 19.7967 -9.1479 4.1043

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