GENERAL INFO

Title: 000216828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126078
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: -1889.46355862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4290 -3.4240 6.4769 7.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6562 -132.7820 -151.9455 2.4429 6.0607 8.4022

JOB |

Energies

Energy Value Units
SCF Done: -1889.46356696 Eh
Zero-point correction 0.372795 Eh
Thermal correction to Energy 0.399878 Eh
Thermal correction to Enthalpy 0.400822 Eh
Thermal correction to Gibbs Free Energy 0.308735 Eh
Sum of electronic and zero-point Energies -1889.090772 Eh
Sum of electronic and thermal Energies -1889.063689 Eh
Sum of electronic and thermal Enthalpies -1889.062745 Eh
Sum of electronic and thermal Free Energies -1889.154832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0887 4.5662 5.4028 7.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7985 -135.6876 -144.4298 1.9694 -5.7986 -9.4708

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