GENERAL INFO

Title: 000102300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1414.13988435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9234 -0.2361 -3.6200 4.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3417 -103.3841 -126.4816 -0.5799 -9.6289 -0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1414.13973350 Eh
Zero-point correction 0.335086 Eh
Thermal correction to Energy 0.357641 Eh
Thermal correction to Enthalpy 0.358585 Eh
Thermal correction to Gibbs Free Energy 0.279328 Eh
Sum of electronic and zero-point Energies -1413.804647 Eh
Sum of electronic and thermal Energies -1413.782093 Eh
Sum of electronic and thermal Enthalpies -1413.781149 Eh
Sum of electronic and thermal Free Energies -1413.860406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0985 -0.0554 3.5293 4.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1497 -103.2224 -124.0712 0.2732 9.8764 1.0967

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