GENERAL INFO

Title: 000147844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80596
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: -1393.94874564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1127 0.4673 -1.7629 6.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0707 -131.5856 -157.0170 -1.2543 14.6302 1.7561

JOB |

Energies

Energy Value Units
SCF Done: -1393.94874044 Eh
Zero-point correction 0.302263 Eh
Thermal correction to Energy 0.323302 Eh
Thermal correction to Enthalpy 0.324246 Eh
Thermal correction to Gibbs Free Energy 0.252698 Eh
Sum of electronic and zero-point Energies -1393.646478 Eh
Sum of electronic and thermal Energies -1393.625439 Eh
Sum of electronic and thermal Enthalpies -1393.624494 Eh
Sum of electronic and thermal Free Energies -1393.696042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1340 -0.3800 1.7090 6.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4757 -131.5202 -156.6495 0.6325 -13.7639 1.2332

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