GENERAL INFO

Title: 000280848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176286
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: -1103.48455355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8468 1.1453 3.8471 4.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4733 -66.9850 -79.5695 -1.6478 2.7100 -2.6988

JOB |

Energies

Energy Value Units
SCF Done: -1103.48447587 Eh
Zero-point correction 0.166138 Eh
Thermal correction to Energy 0.179926 Eh
Thermal correction to Enthalpy 0.180871 Eh
Thermal correction to Gibbs Free Energy 0.124835 Eh
Sum of electronic and zero-point Energies -1103.318338 Eh
Sum of electronic and thermal Energies -1103.304549 Eh
Sum of electronic and thermal Enthalpies -1103.303605 Eh
Sum of electronic and thermal Free Energies -1103.359641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8192 1.9018 3.1476 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2988 -68.7169 -74.8813 2.9362 4.7352 -3.6592

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