GENERAL INFO

Title: 000147841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80621
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: -1393.94650765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5158 2.8864 1.8628 5.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8002 -135.4740 -157.5463 9.0532 10.5805 -4.6436

JOB |

Energies

Energy Value Units
SCF Done: -1393.94662907 Eh
Zero-point correction 0.302356 Eh
Thermal correction to Energy 0.323428 Eh
Thermal correction to Enthalpy 0.324373 Eh
Thermal correction to Gibbs Free Energy 0.253044 Eh
Sum of electronic and zero-point Energies -1393.644273 Eh
Sum of electronic and thermal Energies -1393.623201 Eh
Sum of electronic and thermal Enthalpies -1393.622257 Eh
Sum of electronic and thermal Free Energies -1393.693585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8018 2.5001 1.6995 5.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6039 -133.4384 -156.9062 8.1496 10.5671 -4.0548

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