GENERAL INFO

Title: 000280838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20NO2PS
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: -1260.50183395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9046 -0.3751 2.8613 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7832 -89.9901 -105.4871 2.8538 -2.5033 3.8277

JOB |

Energies

Energy Value Units
SCF Done: -1260.50177416 Eh
Zero-point correction 0.277270 Eh
Thermal correction to Energy 0.295529 Eh
Thermal correction to Enthalpy 0.296474 Eh
Thermal correction to Gibbs Free Energy 0.229679 Eh
Sum of electronic and zero-point Energies -1260.224504 Eh
Sum of electronic and thermal Energies -1260.206245 Eh
Sum of electronic and thermal Enthalpies -1260.205301 Eh
Sum of electronic and thermal Free Energies -1260.272095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 -1.1827 3.0364 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9954 -90.2875 -106.4200 -1.3124 1.6372 2.5145

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