GENERAL INFO

Title: 000216829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26NO3PS2
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: -1889.46343530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7390 -1.1370 7.2563 7.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2441 -131.4750 -150.6130 1.1006 4.8742 1.5076

JOB |

Energies

Energy Value Units
SCF Done: -1889.46346751 Eh
Zero-point correction 0.372094 Eh
Thermal correction to Energy 0.398877 Eh
Thermal correction to Enthalpy 0.399821 Eh
Thermal correction to Gibbs Free Energy 0.311732 Eh
Sum of electronic and zero-point Energies -1889.091373 Eh
Sum of electronic and thermal Energies -1889.064591 Eh
Sum of electronic and thermal Enthalpies -1889.063647 Eh
Sum of electronic and thermal Free Energies -1889.151736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4739 3.9662 5.8012 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4114 -134.8302 -143.2204 -0.2920 -3.8681 -6.6393

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