GENERAL INFO

Title: 000283221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3S
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: -1280.97181441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5937 -3.8524 1.4859 5.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7398 -107.4128 -132.6857 4.4534 0.0708 1.4159

JOB |

Energies

Energy Value Units
SCF Done: -1280.97183276 Eh
Zero-point correction 0.307901 Eh
Thermal correction to Energy 0.326969 Eh
Thermal correction to Enthalpy 0.327913 Eh
Thermal correction to Gibbs Free Energy 0.260202 Eh
Sum of electronic and zero-point Energies -1280.663932 Eh
Sum of electronic and thermal Energies -1280.644864 Eh
Sum of electronic and thermal Enthalpies -1280.643920 Eh
Sum of electronic and thermal Free Energies -1280.711631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 -4.7498 -1.7839 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1978 -114.3909 -132.6836 -12.8381 0.3915 -1.3199

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