GENERAL INFO

Title: 000094725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -1609.74343817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 -0.2142 3.4056 3.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8454 -150.4253 -164.2036 -0.1051 0.4580 0.5143

JOB |

Energies

Energy Value Units
SCF Done: -1609.74298328 Eh
Zero-point correction 0.524521 Eh
Thermal correction to Energy 0.547697 Eh
Thermal correction to Enthalpy 0.548641 Eh
Thermal correction to Gibbs Free Energy 0.471518 Eh
Sum of electronic and zero-point Energies -1609.218462 Eh
Sum of electronic and thermal Energies -1609.195287 Eh
Sum of electronic and thermal Enthalpies -1609.194342 Eh
Sum of electronic and thermal Free Energies -1609.271466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 0.3379 -3.4092 3.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3780 -149.8780 -164.3703 -0.1772 0.1426 0.4509

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