GENERAL INFO

Title: 000280850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176281
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: -1103.48339433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7276 0.0700 3.1469 3.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3543 -65.3163 -80.9363 1.3582 -0.7591 2.4668

JOB |

Energies

Energy Value Units
SCF Done: -1103.48341314 Eh
Zero-point correction 0.165495 Eh
Thermal correction to Energy 0.179240 Eh
Thermal correction to Enthalpy 0.180184 Eh
Thermal correction to Gibbs Free Energy 0.125001 Eh
Sum of electronic and zero-point Energies -1103.317918 Eh
Sum of electronic and thermal Energies -1103.304173 Eh
Sum of electronic and thermal Enthalpies -1103.303229 Eh
Sum of electronic and thermal Free Energies -1103.358412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 -0.3845 -3.2663 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5981 -65.6092 -81.0260 0.4598 2.0291 -2.2847

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