GENERAL INFO

Title: 000064305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 1 O 3 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: -1489.08165369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6828 -0.7777 0.4878 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1744 -129.2704 -122.4714 -0.2499 9.5223 -4.1900

JOB |

Energies

Energy Value Units
SCF Done: -1489.08175275 Eh
Zero-point correction 0.333191 Eh
Thermal correction to Energy 0.352433 Eh
Thermal correction to Enthalpy 0.353377 Eh
Thermal correction to Gibbs Free Energy 0.283528 Eh
Sum of electronic and zero-point Energies -1488.748562 Eh
Sum of electronic and thermal Energies -1488.729320 Eh
Sum of electronic and thermal Enthalpies -1488.728375 Eh
Sum of electronic and thermal Free Energies -1488.798225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6618 0.9650 -0.1710 2.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3005 -121.9900 -130.2416 -6.3000 -6.6508 3.1071

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