GENERAL INFO

Title: 000233515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2S
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: -1279.74568862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7731 -0.8642 -0.4459 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1723 -119.1438 -139.8919 0.3223 -8.6705 -1.3996

JOB |

Energies

Energy Value Units
SCF Done: -1279.74569399 Eh
Zero-point correction 0.273520 Eh
Thermal correction to Energy 0.291581 Eh
Thermal correction to Enthalpy 0.292525 Eh
Thermal correction to Gibbs Free Energy 0.226711 Eh
Sum of electronic and zero-point Energies -1279.472174 Eh
Sum of electronic and thermal Energies -1279.454113 Eh
Sum of electronic and thermal Enthalpies -1279.453169 Eh
Sum of electronic and thermal Free Energies -1279.518983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 0.8828 -0.4686 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1490 -118.7281 -139.9813 0.5492 8.6180 1.1470

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