GENERAL INFO

Title: 000012932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1 O 4 P 1 S 3
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: -2437.33353049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2068 3.1594 7.0853 8.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9850 -163.7803 -176.0154 -3.2292 -3.6687 -3.3359

JOB |

Energies

Energy Value Units
SCF Done: -2437.33311817 Eh
Zero-point correction 0.364840 Eh
Thermal correction to Energy 0.393322 Eh
Thermal correction to Enthalpy 0.394266 Eh
Thermal correction to Gibbs Free Energy 0.302045 Eh
Sum of electronic and zero-point Energies -2436.968278 Eh
Sum of electronic and thermal Energies -2436.939796 Eh
Sum of electronic and thermal Enthalpies -2436.938852 Eh
Sum of electronic and thermal Free Energies -2437.031073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 7.8708 1.9930 8.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3219 -166.0175 -167.0325 -11.0051 -0.2330 -7.5006

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