GENERAL INFO

Title: 000215558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO4PS
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: -1331.12795928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8375 -1.3069 0.1932 5.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9288 -78.9839 -99.4658 3.5453 11.5944 5.6942

JOB |

Energies

Energy Value Units
SCF Done: -1331.12791996 Eh
Zero-point correction 0.208821 Eh
Thermal correction to Energy 0.226176 Eh
Thermal correction to Enthalpy 0.227120 Eh
Thermal correction to Gibbs Free Energy 0.161020 Eh
Sum of electronic and zero-point Energies -1330.919099 Eh
Sum of electronic and thermal Energies -1330.901744 Eh
Sum of electronic and thermal Enthalpies -1330.900800 Eh
Sum of electronic and thermal Free Energies -1330.966900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8617 1.1182 -0.5161 5.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2491 -77.5569 -100.7531 -5.6220 -9.8995 1.6835

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