GENERAL INFO

Title: 000216064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO4PS2
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: -1729.08271117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 -3.8112 -2.2704 4.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1310 -109.9437 -96.6167 1.2696 -8.1211 1.8797

JOB |

Energies

Energy Value Units
SCF Done: -1729.08276547 Eh
Zero-point correction 0.210555 Eh
Thermal correction to Energy 0.229031 Eh
Thermal correction to Enthalpy 0.229975 Eh
Thermal correction to Gibbs Free Energy 0.162517 Eh
Sum of electronic and zero-point Energies -1728.872211 Eh
Sum of electronic and thermal Energies -1728.853734 Eh
Sum of electronic and thermal Enthalpies -1728.852790 Eh
Sum of electronic and thermal Free Energies -1728.920249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8153 0.7553 4.1462 4.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9239 -102.8010 -100.9943 -3.5636 4.9894 -6.7654

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