GENERAL INFO

Title: 000280851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H12NO2PS
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: -1103.51224947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9762 0.5991 3.1901 3.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3940 -66.4081 -76.1525 2.3630 -2.4159 -7.3464

JOB |

Energies

Energy Value Units
SCF Done: -1103.51222809 Eh
Zero-point correction 0.166508 Eh
Thermal correction to Energy 0.180014 Eh
Thermal correction to Enthalpy 0.180958 Eh
Thermal correction to Gibbs Free Energy 0.124700 Eh
Sum of electronic and zero-point Energies -1103.345720 Eh
Sum of electronic and thermal Energies -1103.332214 Eh
Sum of electronic and thermal Enthalpies -1103.331270 Eh
Sum of electronic and thermal Free Energies -1103.387528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9375 -0.9876 3.1048 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8456 -69.0766 -73.6819 2.5365 2.8197 9.8801

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