GENERAL INFO

Title: 000253957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4S
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: -1315.63829503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3931 4.3531 -3.2338 5.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0829 -130.3870 -136.9555 -2.7517 -0.3525 16.9208

JOB |

Energies

Energy Value Units
SCF Done: -1315.63827311 Eh
Zero-point correction 0.258391 Eh
Thermal correction to Energy 0.278283 Eh
Thermal correction to Enthalpy 0.279227 Eh
Thermal correction to Gibbs Free Energy 0.208186 Eh
Sum of electronic and zero-point Energies -1315.379883 Eh
Sum of electronic and thermal Energies -1315.359990 Eh
Sum of electronic and thermal Enthalpies -1315.359046 Eh
Sum of electronic and thermal Free Energies -1315.430087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0112 -4.5037 2.8735 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0145 -130.1691 -133.4337 -1.8537 2.1629 15.4266

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