GENERAL INFO

Title: 000245539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2S
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: -1323.24373648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3102 6.1703 -4.1488 7.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2924 -158.4456 -157.3480 -1.3817 -7.6196 4.5433

JOB |

Energies

Energy Value Units
SCF Done: -1323.24377773 Eh
Zero-point correction 0.441273 Eh
Thermal correction to Energy 0.466549 Eh
Thermal correction to Enthalpy 0.467493 Eh
Thermal correction to Gibbs Free Energy 0.384377 Eh
Sum of electronic and zero-point Energies -1322.802505 Eh
Sum of electronic and thermal Energies -1322.777229 Eh
Sum of electronic and thermal Enthalpies -1322.776285 Eh
Sum of electronic and thermal Free Energies -1322.859401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0972 -7.4208 0.5462 7.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6095 -160.9695 -154.0751 1.2210 3.4375 0.4459

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