GENERAL INFO

Title: 000118826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 1 O 3 P 1 S 2
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: -1887.01147639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2168 -1.3699 5.0465 6.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2533 -122.7940 -151.4777 3.1143 -0.2369 10.1566

JOB |

Energies

Energy Value Units
SCF Done: -1887.01130094 Eh
Zero-point correction 0.326278 Eh
Thermal correction to Energy 0.352165 Eh
Thermal correction to Enthalpy 0.353109 Eh
Thermal correction to Gibbs Free Energy 0.263101 Eh
Sum of electronic and zero-point Energies -1886.685023 Eh
Sum of electronic and thermal Energies -1886.659136 Eh
Sum of electronic and thermal Enthalpies -1886.658192 Eh
Sum of electronic and thermal Free Energies -1886.748200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5504 1.1293 4.8806 6.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0432 -123.4205 -149.8566 4.7354 1.8827 -10.1084

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