GENERAL INFO

Title: 000161160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1318.88686963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1094 -0.1364 0.9377 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0539 -107.2725 -151.9591 6.7334 2.0015 -6.0426

JOB |

Energies

Energy Value Units
SCF Done: -1318.88689454 Eh
Zero-point correction 0.367371 Eh
Thermal correction to Energy 0.388614 Eh
Thermal correction to Enthalpy 0.389559 Eh
Thermal correction to Gibbs Free Energy 0.316293 Eh
Sum of electronic and zero-point Energies -1318.519523 Eh
Sum of electronic and thermal Energies -1318.498280 Eh
Sum of electronic and thermal Enthalpies -1318.497336 Eh
Sum of electronic and thermal Free Energies -1318.570602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6922 0.2324 -0.4653 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7367 -105.1114 -152.9833 -11.2549 -0.5184 0.1612

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