GENERAL INFO

Title: 000147840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1393.94478664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6774 1.0154 -1.6673 6.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8298 -124.3240 -157.2443 0.1081 -9.8362 3.3334

JOB |

Energies

Energy Value Units
SCF Done: -1393.94480101 Eh
Zero-point correction 0.302033 Eh
Thermal correction to Energy 0.323130 Eh
Thermal correction to Enthalpy 0.324074 Eh
Thermal correction to Gibbs Free Energy 0.252677 Eh
Sum of electronic and zero-point Energies -1393.642768 Eh
Sum of electronic and thermal Energies -1393.621671 Eh
Sum of electronic and thermal Enthalpies -1393.620727 Eh
Sum of electronic and thermal Free Energies -1393.692124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6963 0.9340 -1.6504 6.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0902 -124.3273 -157.2413 -0.6733 -9.4277 3.2078

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