GENERAL INFO

Title: 000251609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4S
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: -1356.08352167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 -1.2832 4.5352 4.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9314 -131.8459 -148.3346 3.1496 -11.0090 4.6736

JOB |

Energies

Energy Value Units
SCF Done: -1356.08349926 Eh
Zero-point correction 0.309863 Eh
Thermal correction to Energy 0.331531 Eh
Thermal correction to Enthalpy 0.332475 Eh
Thermal correction to Gibbs Free Energy 0.256358 Eh
Sum of electronic and zero-point Energies -1355.773636 Eh
Sum of electronic and thermal Energies -1355.751968 Eh
Sum of electronic and thermal Enthalpies -1355.751024 Eh
Sum of electronic and thermal Free Energies -1355.827141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2479 1.2506 -4.5763 4.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6778 -131.5585 -147.8345 -3.8220 11.6613 4.0910

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