GENERAL INFO

Title: 000275029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O5S
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: -1509.86108019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3763 2.5221 -2.1387 4.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9032 -136.2463 -146.1671 8.7265 -6.7638 -8.9644

JOB |

Energies

Energy Value Units
SCF Done: -1509.86103377 Eh
Zero-point correction 0.368751 Eh
Thermal correction to Energy 0.394064 Eh
Thermal correction to Enthalpy 0.395008 Eh
Thermal correction to Gibbs Free Energy 0.313701 Eh
Sum of electronic and zero-point Energies -1509.492283 Eh
Sum of electronic and thermal Energies -1509.466970 Eh
Sum of electronic and thermal Enthalpies -1509.466025 Eh
Sum of electronic and thermal Free Energies -1509.547333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6794 -3.6994 0.2743 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8290 -126.7862 -151.6723 -6.4703 -0.2561 -0.4942

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