GENERAL INFO

Title: 000232727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2S2
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: -1721.21227471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 0.3093 -2.9852 3.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1282 -154.6750 -153.6500 -5.3819 -0.4861 0.5166

JOB |

Energies

Energy Value Units
SCF Done: -1721.21226182 Eh
Zero-point correction 0.441774 Eh
Thermal correction to Energy 0.468413 Eh
Thermal correction to Enthalpy 0.469357 Eh
Thermal correction to Gibbs Free Energy 0.379755 Eh
Sum of electronic and zero-point Energies -1720.770487 Eh
Sum of electronic and thermal Energies -1720.743849 Eh
Sum of electronic and thermal Enthalpies -1720.742904 Eh
Sum of electronic and thermal Free Energies -1720.832507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 2.9987 -0.1453 3.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3175 -152.6790 -154.4174 0.6874 -4.7258 0.7195

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