GENERAL INFO

Title: 000210227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N2S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1326.03136626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3842 -4.5501 0.3694 10.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5968 -108.0507 -152.6955 -16.3609 -3.9410 -0.1258

JOB |

Energies

Energy Value Units
SCF Done: -1326.03121022 Eh
Zero-point correction 0.496175 Eh
Thermal correction to Energy 0.523286 Eh
Thermal correction to Enthalpy 0.524230 Eh
Thermal correction to Gibbs Free Energy 0.434184 Eh
Sum of electronic and zero-point Energies -1325.535036 Eh
Sum of electronic and thermal Energies -1325.507924 Eh
Sum of electronic and thermal Enthalpies -1325.506980 Eh
Sum of electronic and thermal Free Energies -1325.597026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0908 -3.9131 -0.9437 10.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4745 -105.7500 -152.2200 -20.1022 -0.7322 5.2109

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