GENERAL INFO

Title: 000186688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 3 P 1 S 2
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: -1732.44052743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5417 -0.2195 -3.2977 4.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9835 -107.3960 -127.1153 -5.9305 11.6755 0.5458

JOB |

Energies

Energy Value Units
SCF Done: -1732.44044133 Eh
Zero-point correction 0.261942 Eh
Thermal correction to Energy 0.280046 Eh
Thermal correction to Enthalpy 0.280990 Eh
Thermal correction to Gibbs Free Energy 0.213314 Eh
Sum of electronic and zero-point Energies -1732.178499 Eh
Sum of electronic and thermal Energies -1732.160396 Eh
Sum of electronic and thermal Enthalpies -1732.159452 Eh
Sum of electronic and thermal Free Energies -1732.227127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9696 -1.7270 -2.3628 4.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3134 -110.5040 -118.2637 0.5287 16.3327 -7.8175

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