GENERAL INFO

Title: 000262764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NS
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: -1264.35875230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6501 0.7031 -1.8780 2.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7042 -137.4798 -141.1449 -7.6959 3.2261 5.1649

JOB |

Energies

Energy Value Units
SCF Done: -1264.35873264 Eh
Zero-point correction 0.358087 Eh
Thermal correction to Energy 0.379455 Eh
Thermal correction to Enthalpy 0.380399 Eh
Thermal correction to Gibbs Free Energy 0.306507 Eh
Sum of electronic and zero-point Energies -1264.000645 Eh
Sum of electronic and thermal Energies -1263.979278 Eh
Sum of electronic and thermal Enthalpies -1263.978333 Eh
Sum of electronic and thermal Free Energies -1264.052225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 1.4887 1.4915 2.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9652 -131.5651 -137.4391 7.2775 3.2214 -5.1644

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