GENERAL INFO

Title: 000102267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 O 2 P 1 S 1
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: -1260.50001328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1033 -0.3906 -1.2443 1.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2110 -92.6980 -99.4048 -4.7306 0.5046 5.1852

JOB |

Energies

Energy Value Units
SCF Done: -1260.49988559 Eh
Zero-point correction 0.276303 Eh
Thermal correction to Energy 0.295475 Eh
Thermal correction to Enthalpy 0.296420 Eh
Thermal correction to Gibbs Free Energy 0.225926 Eh
Sum of electronic and zero-point Energies -1260.223583 Eh
Sum of electronic and thermal Energies -1260.204410 Eh
Sum of electronic and thermal Enthalpies -1260.203466 Eh
Sum of electronic and thermal Free Energies -1260.273960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2660 -1.2805 -0.0029 1.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5220 -95.2774 -97.9459 -3.5609 1.6567 -6.3784

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