GENERAL INFO

Title: 000088291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2 S 5
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: -2804.53864673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 2.2373 -0.1123 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3121 -192.1215 -196.8637 -0.5150 -6.5046 -0.1781

JOB |

Energies

Energy Value Units
SCF Done: -2804.53868173 Eh
Zero-point correction 0.486046 Eh
Thermal correction to Energy 0.519844 Eh
Thermal correction to Enthalpy 0.520788 Eh
Thermal correction to Gibbs Free Energy 0.417925 Eh
Sum of electronic and zero-point Energies -2804.052636 Eh
Sum of electronic and thermal Energies -2804.018838 Eh
Sum of electronic and thermal Enthalpies -2804.017894 Eh
Sum of electronic and thermal Free Energies -2804.120757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 2.2402 -0.0302 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4326 -189.1616 -196.7484 -0.0734 -6.7981 -0.0605

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