GENERAL INFO

Title: 000227345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2S
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: -1319.64398517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -2.1931 0.6428 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4789 -141.4402 -145.6116 2.8987 -3.2204 -5.4840

JOB |

Energies

Energy Value Units
SCF Done: -1319.64400884 Eh
Zero-point correction 0.375550 Eh
Thermal correction to Energy 0.397101 Eh
Thermal correction to Enthalpy 0.398046 Eh
Thermal correction to Gibbs Free Energy 0.323646 Eh
Sum of electronic and zero-point Energies -1319.268459 Eh
Sum of electronic and thermal Energies -1319.246907 Eh
Sum of electronic and thermal Enthalpies -1319.245963 Eh
Sum of electronic and thermal Free Energies -1319.320363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1805 1.8717 0.6681 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2375 -139.4484 -144.9871 3.6477 0.9839 6.7730

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