GENERAL INFO

Title: 000239130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2S
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: -1320.81590394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 -3.3998 -1.3285 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5749 -141.7240 -143.8800 -2.5503 -1.1069 -0.5483

JOB |

Energies

Energy Value Units
SCF Done: -1320.81585549 Eh
Zero-point correction 0.394719 Eh
Thermal correction to Energy 0.418887 Eh
Thermal correction to Enthalpy 0.419831 Eh
Thermal correction to Gibbs Free Energy 0.338075 Eh
Sum of electronic and zero-point Energies -1320.421137 Eh
Sum of electronic and thermal Energies -1320.396969 Eh
Sum of electronic and thermal Enthalpies -1320.396024 Eh
Sum of electronic and thermal Free Energies -1320.477780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6893 -3.4281 1.1999 3.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6736 -141.0353 -143.7718 3.0275 -1.6164 0.4039

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