GENERAL INFO

Title: 000031148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 1 O 5 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: -2151.52945456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1648 0.5704 -1.9987 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8156 -170.3210 -166.7889 -4.5121 -11.7108 -6.9587

JOB |

Energies

Energy Value Units
SCF Done: -2151.52923972 Eh
Zero-point correction 0.352985 Eh
Thermal correction to Energy 0.381300 Eh
Thermal correction to Enthalpy 0.382244 Eh
Thermal correction to Gibbs Free Energy 0.289265 Eh
Sum of electronic and zero-point Energies -2151.176255 Eh
Sum of electronic and thermal Energies -2151.147940 Eh
Sum of electronic and thermal Enthalpies -2151.146996 Eh
Sum of electronic and thermal Free Energies -2151.239975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 -0.5817 1.9639 2.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2982 -168.4229 -167.2917 7.5588 11.2040 -5.5148

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