GENERAL INFO

Title: 000254209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NS2
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: -1745.61754461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 -1.2035 0.1703 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8467 -167.2262 -163.4494 6.7087 2.1099 -4.7022

JOB |

Energies

Energy Value Units
SCF Done: -1745.61746491 Eh
Zero-point correction 0.501118 Eh
Thermal correction to Energy 0.530177 Eh
Thermal correction to Enthalpy 0.531121 Eh
Thermal correction to Gibbs Free Energy 0.433844 Eh
Sum of electronic and zero-point Energies -1745.116347 Eh
Sum of electronic and thermal Energies -1745.087288 Eh
Sum of electronic and thermal Enthalpies -1745.086344 Eh
Sum of electronic and thermal Free Energies -1745.183621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5847 -1.1188 0.2443 2.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6659 -163.9693 -166.9235 -5.9383 4.2084 4.5923

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