GENERAL INFO

Title: 000190256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2 S 2
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: -1564.67291019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4502 3.5873 1.4770 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4711 -143.2751 -125.8967 1.4128 0.6761 -7.1967

JOB |

Energies

Energy Value Units
SCF Done: -1564.67287506 Eh
Zero-point correction 0.276799 Eh
Thermal correction to Energy 0.295796 Eh
Thermal correction to Enthalpy 0.296740 Eh
Thermal correction to Gibbs Free Energy 0.225251 Eh
Sum of electronic and zero-point Energies -1564.396076 Eh
Sum of electronic and thermal Energies -1564.377079 Eh
Sum of electronic and thermal Enthalpies -1564.376135 Eh
Sum of electronic and thermal Free Energies -1564.447624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 -3.3299 1.9751 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4567 -140.7662 -127.6904 2.2501 0.4817 8.8494

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