GENERAL INFO

Title: 000285212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24NO3PS
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: -1414.14509668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 1.3535 1.6447 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6505 -113.1151 -111.1159 0.8819 -0.6035 -6.2183

JOB |

Energies

Energy Value Units
SCF Done: -1414.14501847 Eh
Zero-point correction 0.336324 Eh
Thermal correction to Energy 0.359253 Eh
Thermal correction to Enthalpy 0.360197 Eh
Thermal correction to Gibbs Free Energy 0.281218 Eh
Sum of electronic and zero-point Energies -1413.808694 Eh
Sum of electronic and thermal Energies -1413.785765 Eh
Sum of electronic and thermal Enthalpies -1413.784821 Eh
Sum of electronic and thermal Free Energies -1413.863801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6603 0.6679 1.9323 2.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1876 -106.0801 -119.3538 1.1946 3.2730 -1.7271

Report data Creative Commons License
This HTML file Creative Commons License