GENERAL INFO

Title: 000211663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2S2
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: -1720.02293598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4651 -2.9409 4.4849 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2478 -169.4764 -170.6886 2.0260 -4.2558 21.1739

JOB |

Energies

Energy Value Units
SCF Done: -1720.02277230 Eh
Zero-point correction 0.422048 Eh
Thermal correction to Energy 0.446693 Eh
Thermal correction to Enthalpy 0.447637 Eh
Thermal correction to Gibbs Free Energy 0.364634 Eh
Sum of electronic and zero-point Energies -1719.600724 Eh
Sum of electronic and thermal Energies -1719.576080 Eh
Sum of electronic and thermal Enthalpies -1719.575136 Eh
Sum of electronic and thermal Free Energies -1719.658138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8062 3.3594 3.9616 5.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1955 -173.6335 -163.4211 3.2455 5.0537 -18.5226

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