GENERAL INFO

Title: 000284503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5S
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: -1317.09175089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8692 1.4535 -3.9997 7.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9888 -124.7278 -129.9685 -13.3981 20.3748 2.2754

JOB |

Energies

Energy Value Units
SCF Done: -1317.09172781 Eh
Zero-point correction 0.294323 Eh
Thermal correction to Energy 0.316062 Eh
Thermal correction to Enthalpy 0.317006 Eh
Thermal correction to Gibbs Free Energy 0.242716 Eh
Sum of electronic and zero-point Energies -1316.797405 Eh
Sum of electronic and thermal Energies -1316.775666 Eh
Sum of electronic and thermal Enthalpies -1316.774722 Eh
Sum of electronic and thermal Free Energies -1316.849011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5267 -1.5111 4.4425 7.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9558 -125.6851 -132.4230 8.4708 -18.6091 3.3097

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