GENERAL INFO

Title: 000285214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24NO2PS2
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: -1736.99258643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8993 1.0583 -3.1731 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9842 -115.0333 -132.1020 -2.0313 14.0223 5.4929

JOB |

Energies

Energy Value Units
SCF Done: -1736.99249898 Eh
Zero-point correction 0.334183 Eh
Thermal correction to Energy 0.357147 Eh
Thermal correction to Enthalpy 0.358091 Eh
Thermal correction to Gibbs Free Energy 0.277676 Eh
Sum of electronic and zero-point Energies -1736.658316 Eh
Sum of electronic and thermal Energies -1736.635352 Eh
Sum of electronic and thermal Enthalpies -1736.634408 Eh
Sum of electronic and thermal Free Energies -1736.714823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2713 -0.0766 2.9832 4.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6470 -113.9320 -127.9916 -2.1546 13.1930 0.7293

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