GENERAL INFO

Title: 000200985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 3 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: -1996.25720444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8793 1.0941 2.6516 8.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2448 -165.1386 -138.8481 -29.7170 -16.1540 -3.0762

JOB |

Energies

Energy Value Units
SCF Done: -1996.25725308 Eh
Zero-point correction 0.336904 Eh
Thermal correction to Energy 0.363400 Eh
Thermal correction to Enthalpy 0.364345 Eh
Thermal correction to Gibbs Free Energy 0.276518 Eh
Sum of electronic and zero-point Energies -1995.920349 Eh
Sum of electronic and thermal Energies -1995.893853 Eh
Sum of electronic and thermal Enthalpies -1995.892908 Eh
Sum of electronic and thermal Free Energies -1995.980735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0169 -2.3265 -0.8004 8.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0944 -141.8105 -155.1687 27.2030 -18.8500 7.2818

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