GENERAL INFO

Title: 000284312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4S
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: -1282.36058419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7122 -1.4265 0.9828 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4544 -121.7209 -128.6906 16.0237 -12.5123 8.0203

JOB |

Energies

Energy Value Units
SCF Done: -1282.36047883 Eh
Zero-point correction 0.343965 Eh
Thermal correction to Energy 0.365348 Eh
Thermal correction to Enthalpy 0.366292 Eh
Thermal correction to Gibbs Free Energy 0.291840 Eh
Sum of electronic and zero-point Energies -1282.016514 Eh
Sum of electronic and thermal Energies -1281.995131 Eh
Sum of electronic and thermal Enthalpies -1281.994187 Eh
Sum of electronic and thermal Free Energies -1282.068639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8418 -2.9225 0.3930 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7459 -137.0766 -124.5707 15.1861 -6.3709 9.7306

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