GENERAL INFO

Title: 000275027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O3S
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: -1359.60938013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8398 -0.5868 -1.2499 3.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4790 -132.8989 -148.4030 6.5839 8.8159 -4.1592

JOB |

Energies

Energy Value Units
SCF Done: -1359.60937683 Eh
Zero-point correction 0.361318 Eh
Thermal correction to Energy 0.385283 Eh
Thermal correction to Enthalpy 0.386227 Eh
Thermal correction to Gibbs Free Energy 0.304515 Eh
Sum of electronic and zero-point Energies -1359.248059 Eh
Sum of electronic and thermal Energies -1359.224094 Eh
Sum of electronic and thermal Enthalpies -1359.223150 Eh
Sum of electronic and thermal Free Energies -1359.304862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7379 0.3093 1.5438 3.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3176 -133.4110 -147.9577 -2.6736 10.9299 2.5671

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