GENERAL INFO

Title: 000081950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1178.65343926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5924 -1.9943 -0.1460 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5346 -72.4396 -86.2448 -2.7557 -4.1698 -4.1742

JOB |

Energies

Energy Value Units
SCF Done: -1178.65345507 Eh
Zero-point correction 0.168008 Eh
Thermal correction to Energy 0.182830 Eh
Thermal correction to Enthalpy 0.183774 Eh
Thermal correction to Gibbs Free Energy 0.125373 Eh
Sum of electronic and zero-point Energies -1178.485447 Eh
Sum of electronic and thermal Energies -1178.470625 Eh
Sum of electronic and thermal Enthalpies -1178.469681 Eh
Sum of electronic and thermal Free Energies -1178.528082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 2.0565 0.3587 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3386 -76.8458 -81.7081 -0.7820 -0.8597 8.5270

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