GENERAL INFO

Title: 000191178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 3 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: -1216.69860128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9758 -1.8799 -1.3979 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8376 -93.4840 -79.0884 1.2100 8.9723 3.0271

JOB |

Energies

Energy Value Units
SCF Done: -1216.69854894 Eh
Zero-point correction 0.177789 Eh
Thermal correction to Energy 0.191756 Eh
Thermal correction to Enthalpy 0.192700 Eh
Thermal correction to Gibbs Free Energy 0.133734 Eh
Sum of electronic and zero-point Energies -1216.520760 Eh
Sum of electronic and thermal Energies -1216.506793 Eh
Sum of electronic and thermal Enthalpies -1216.505849 Eh
Sum of electronic and thermal Free Energies -1216.564815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1540 -1.0052 1.9357 3.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9740 -92.9449 -77.3208 3.1698 7.9361 5.0043

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