GENERAL INFO

Title: 000121109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 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: -1834.43353900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0441 -0.0523 -8.4623 8.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9674 -138.9164 -197.9475 0.1803 -0.0437 -0.5523

JOB |

Energies

Energy Value Units
SCF Done: -1834.43358383 Eh
Zero-point correction 0.485235 Eh
Thermal correction to Energy 0.516666 Eh
Thermal correction to Enthalpy 0.517610 Eh
Thermal correction to Gibbs Free Energy 0.418840 Eh
Sum of electronic and zero-point Energies -1833.948349 Eh
Sum of electronic and thermal Energies -1833.916918 Eh
Sum of electronic and thermal Enthalpies -1833.915974 Eh
Sum of electronic and thermal Free Energies -1834.014744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 0.0759 -8.4613 8.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9283 -140.9520 -195.9594 0.2328 -0.3952 0.1302

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