GENERAL INFO

Title: 000036027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 O 4 P 1 S 1
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: -1602.19740621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4265 0.6896 -8.1255 8.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2443 -137.6866 -143.4789 5.6906 11.0065 -2.0113

JOB |

Energies

Energy Value Units
SCF Done: -1602.19729644 Eh
Zero-point correction 0.333064 Eh
Thermal correction to Energy 0.358515 Eh
Thermal correction to Enthalpy 0.359459 Eh
Thermal correction to Gibbs Free Energy 0.273119 Eh
Sum of electronic and zero-point Energies -1601.864232 Eh
Sum of electronic and thermal Energies -1601.838781 Eh
Sum of electronic and thermal Enthalpies -1601.837837 Eh
Sum of electronic and thermal Free Energies -1601.924177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0808 -2.5096 7.5234 8.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2994 -132.6483 -141.8022 -16.4627 6.8503 2.8151

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