GENERAL INFO

Title: 000059467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 S 2
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: -1740.82855201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2136 -1.8997 -0.7395 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1950 -164.1357 -160.2470 -13.0584 7.4693 -1.5010

JOB |

Energies

Energy Value Units
SCF Done: -1740.82854231 Eh
Zero-point correction 0.413606 Eh
Thermal correction to Energy 0.439777 Eh
Thermal correction to Enthalpy 0.440721 Eh
Thermal correction to Gibbs Free Energy 0.350871 Eh
Sum of electronic and zero-point Energies -1740.414937 Eh
Sum of electronic and thermal Energies -1740.388765 Eh
Sum of electronic and thermal Enthalpies -1740.387821 Eh
Sum of electronic and thermal Free Energies -1740.477671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 1.9058 0.7023 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4023 -163.5593 -160.3904 13.1182 -7.4035 -1.1550

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