GENERAL INFO

Title: 000116080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 2 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: -1312.41440663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7416 1.4671 2.1471 3.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9588 -98.6978 -95.3259 -8.4524 -4.1573 4.4296

JOB |

Energies

Energy Value Units
SCF Done: -1312.41439162 Eh
Zero-point correction 0.242150 Eh
Thermal correction to Energy 0.260712 Eh
Thermal correction to Enthalpy 0.261656 Eh
Thermal correction to Gibbs Free Energy 0.191773 Eh
Sum of electronic and zero-point Energies -1312.172241 Eh
Sum of electronic and thermal Energies -1312.153679 Eh
Sum of electronic and thermal Enthalpies -1312.152735 Eh
Sum of electronic and thermal Free Energies -1312.222619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8690 -2.1715 1.2594 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1543 -93.6046 -99.0769 3.6796 -7.2828 -4.8283

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