GENERAL INFO

Title: 000218934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO3PS
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: -1527.10885234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9301 -0.2987 1.0374 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0124 -126.0556 -132.0845 -4.0439 11.6215 3.9347

JOB |

Energies

Energy Value Units
SCF Done: -1527.10866799 Eh
Zero-point correction 0.333067 Eh
Thermal correction to Energy 0.355664 Eh
Thermal correction to Enthalpy 0.356608 Eh
Thermal correction to Gibbs Free Energy 0.278871 Eh
Sum of electronic and zero-point Energies -1526.775601 Eh
Sum of electronic and thermal Energies -1526.753004 Eh
Sum of electronic and thermal Enthalpies -1526.752060 Eh
Sum of electronic and thermal Free Energies -1526.829797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9372 0.9055 -0.5672 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7951 -131.8767 -125.3788 8.3922 -9.1048 4.1092

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