GENERAL INFO

Title: 000212116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18NO3PS2
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: -1732.46937878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3050 -0.1185 1.0168 4.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5744 -106.6104 -123.0629 3.0644 20.1901 -6.0186

JOB |

Energies

Energy Value Units
SCF Done: -1732.46927014 Eh
Zero-point correction 0.262106 Eh
Thermal correction to Energy 0.282746 Eh
Thermal correction to Enthalpy 0.283690 Eh
Thermal correction to Gibbs Free Energy 0.207954 Eh
Sum of electronic and zero-point Energies -1732.207164 Eh
Sum of electronic and thermal Energies -1732.186524 Eh
Sum of electronic and thermal Enthalpies -1732.185580 Eh
Sum of electronic and thermal Free Energies -1732.261316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3027 0.8898 0.5296 4.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7010 -104.9104 -118.2565 4.5333 -21.7615 1.5260

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