GENERAL INFO

Title: 000077281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1130.57692768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 -0.6445 1.5038 1.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6761 -114.6487 -125.1988 1.3615 1.7621 2.0650

JOB |

Energies

Energy Value Units
SCF Done: -1130.57692475 Eh
Zero-point correction 0.283608 Eh
Thermal correction to Energy 0.300651 Eh
Thermal correction to Enthalpy 0.301596 Eh
Thermal correction to Gibbs Free Energy 0.237453 Eh
Sum of electronic and zero-point Energies -1130.293317 Eh
Sum of electronic and thermal Energies -1130.276273 Eh
Sum of electronic and thermal Enthalpies -1130.275329 Eh
Sum of electronic and thermal Free Energies -1130.339471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1513 -0.7712 -1.4984 1.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1067 -112.2753 -124.6259 -0.7755 -0.0626 -2.7407

Report data Creative Commons License
This HTML file Creative Commons License