GENERAL INFO

Title: 000102339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 2 O 4 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: -1900.96704748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8002 0.1444 -1.6239 4.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5074 -124.7237 -137.7006 12.2493 0.6779 -7.1162

JOB |

Energies

Energy Value Units
SCF Done: -1900.96711505 Eh
Zero-point correction 0.288257 Eh
Thermal correction to Energy 0.312578 Eh
Thermal correction to Enthalpy 0.313522 Eh
Thermal correction to Gibbs Free Energy 0.227885 Eh
Sum of electronic and zero-point Energies -1900.678858 Eh
Sum of electronic and thermal Energies -1900.654537 Eh
Sum of electronic and thermal Enthalpies -1900.653593 Eh
Sum of electronic and thermal Free Energies -1900.739230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8617 3.6094 0.7816 4.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2186 -112.6141 -136.8462 4.8725 5.3092 -1.1188

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