GENERAL INFO

Title: 000286331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O3S
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: -1434.47896613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.3018 -0.0011 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4029 -145.7393 -157.1226 -0.0002 1.5453 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1434.47895374 Eh
Zero-point correction 0.353329 Eh
Thermal correction to Energy 0.376757 Eh
Thermal correction to Enthalpy 0.377701 Eh
Thermal correction to Gibbs Free Energy 0.298325 Eh
Sum of electronic and zero-point Energies -1434.125624 Eh
Sum of electronic and thermal Energies -1434.102197 Eh
Sum of electronic and thermal Enthalpies -1434.101253 Eh
Sum of electronic and thermal Free Energies -1434.180629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.3018 -0.0001 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3638 -146.8278 -157.1622 0.0006 -0.8982 -0.0012

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