GENERAL INFO

Title: 000216827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22NO3PS2
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: -1810.96075700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2721 -1.4131 7.2737 7.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7990 -117.8321 -140.3064 3.8953 0.7824 1.8658

JOB |

Energies

Energy Value Units
SCF Done: -1810.96083039 Eh
Zero-point correction 0.317036 Eh
Thermal correction to Energy 0.341213 Eh
Thermal correction to Enthalpy 0.342157 Eh
Thermal correction to Gibbs Free Energy 0.258129 Eh
Sum of electronic and zero-point Energies -1810.643795 Eh
Sum of electronic and thermal Energies -1810.619618 Eh
Sum of electronic and thermal Enthalpies -1810.618674 Eh
Sum of electronic and thermal Free Energies -1810.702702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0538 3.2120 6.3583 7.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8517 -119.5166 -133.8689 3.8788 -1.4804 -5.9647

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