GENERAL INFO

Title: 000215550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22NO4PS
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: -1488.11244421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0628 0.5289 -1.1244 1.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3833 -109.1247 -134.8301 0.6436 -13.9373 -6.7099

JOB |

Energies

Energy Value Units
SCF Done: -1488.11238472 Eh
Zero-point correction 0.319254 Eh
Thermal correction to Energy 0.340725 Eh
Thermal correction to Enthalpy 0.341670 Eh
Thermal correction to Gibbs Free Energy 0.266696 Eh
Sum of electronic and zero-point Energies -1487.793131 Eh
Sum of electronic and thermal Energies -1487.771659 Eh
Sum of electronic and thermal Enthalpies -1487.770715 Eh
Sum of electronic and thermal Free Energies -1487.845688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1344 0.3264 -1.1923 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0241 -111.5666 -132.3763 -2.4401 -14.1346 -9.0018

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