GENERAL INFO

Title: 000087542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 2 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: -1539.57380196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6613 1.5874 0.0041 3.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6106 -83.6896 -98.6080 3.4678 13.6460 -0.8105

JOB |

Energies

Energy Value Units
SCF Done: -1539.57374793 Eh
Zero-point correction 0.174131 Eh
Thermal correction to Energy 0.189128 Eh
Thermal correction to Enthalpy 0.190072 Eh
Thermal correction to Gibbs Free Energy 0.130823 Eh
Sum of electronic and zero-point Energies -1539.399617 Eh
Sum of electronic and thermal Energies -1539.384620 Eh
Sum of electronic and thermal Enthalpies -1539.383676 Eh
Sum of electronic and thermal Free Energies -1539.442925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6968 -0.4057 1.4467 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9652 -96.4618 -83.4118 -14.6666 2.7912 -0.1176

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