GENERAL INFO

Title: 000290672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N3PS
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: -1754.74406180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0404 -3.8753 -0.2774 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0900 -191.4096 -171.0867 0.2521 0.9977 2.1117

JOB |

Energies

Energy Value Units
SCF Done: -1754.74396375 Eh
Zero-point correction 0.411166 Eh
Thermal correction to Energy 0.435230 Eh
Thermal correction to Enthalpy 0.436174 Eh
Thermal correction to Gibbs Free Energy 0.355029 Eh
Sum of electronic and zero-point Energies -1754.332798 Eh
Sum of electronic and thermal Energies -1754.308734 Eh
Sum of electronic and thermal Enthalpies -1754.307790 Eh
Sum of electronic and thermal Free Energies -1754.388935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6487 -3.2111 -0.8455 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8147 -188.4215 -171.1820 2.1126 2.0931 -3.0974

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