GENERAL INFO

Title: 000142621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3 S 1
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: -1240.67456164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0791 -1.2168 1.5038 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2511 -103.1774 -131.1795 -0.5422 -0.7094 -0.1213

JOB |

Energies

Energy Value Units
SCF Done: -1240.67456823 Eh
Zero-point correction 0.255408 Eh
Thermal correction to Energy 0.274247 Eh
Thermal correction to Enthalpy 0.275191 Eh
Thermal correction to Gibbs Free Energy 0.205331 Eh
Sum of electronic and zero-point Energies -1240.419160 Eh
Sum of electronic and thermal Energies -1240.400322 Eh
Sum of electronic and thermal Enthalpies -1240.399377 Eh
Sum of electronic and thermal Free Energies -1240.469237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2033 1.1694 -1.3586 2.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2445 -103.5219 -131.0266 1.6753 0.1442 2.7834

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