GENERAL INFO

Title: 000210787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2S
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: -1322.01555727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 0.5022 -1.4403 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1975 -143.6714 -146.6429 -5.7965 -4.2902 0.7434

JOB |

Energies

Energy Value Units
SCF Done: -1322.01537649 Eh
Zero-point correction 0.422795 Eh
Thermal correction to Energy 0.444207 Eh
Thermal correction to Enthalpy 0.445151 Eh
Thermal correction to Gibbs Free Energy 0.370235 Eh
Sum of electronic and zero-point Energies -1321.592582 Eh
Sum of electronic and thermal Energies -1321.571169 Eh
Sum of electronic and thermal Enthalpies -1321.570225 Eh
Sum of electronic and thermal Free Energies -1321.645142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4756 0.1930 1.5116 1.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5440 -143.3508 -146.6805 6.5642 -2.7937 -0.2440

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