GENERAL INFO

Title: 000244692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3S
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: -1239.29733916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 1.2165 1.3841 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3300 -134.9217 -132.0381 -11.2551 -1.4722 3.2896

JOB |

Energies

Energy Value Units
SCF Done: -1239.29731402 Eh
Zero-point correction 0.232996 Eh
Thermal correction to Energy 0.250110 Eh
Thermal correction to Enthalpy 0.251054 Eh
Thermal correction to Gibbs Free Energy 0.186883 Eh
Sum of electronic and zero-point Energies -1239.064318 Eh
Sum of electronic and thermal Energies -1239.047204 Eh
Sum of electronic and thermal Enthalpies -1239.046260 Eh
Sum of electronic and thermal Free Energies -1239.110431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 1.5602 -0.9902 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2957 -132.6164 -133.9199 10.8504 1.7829 -3.7665

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