GENERAL INFO

Title: 000206172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2S2
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: -1718.83769492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2403 -2.6645 -3.4642 4.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2868 -159.5871 -169.2497 -1.7314 14.4793 -2.8442

JOB |

Energies

Energy Value Units
SCF Done: -1718.83779842 Eh
Zero-point correction 0.402872 Eh
Thermal correction to Energy 0.425415 Eh
Thermal correction to Enthalpy 0.426359 Eh
Thermal correction to Gibbs Free Energy 0.349715 Eh
Sum of electronic and zero-point Energies -1718.434926 Eh
Sum of electronic and thermal Energies -1718.412384 Eh
Sum of electronic and thermal Enthalpies -1718.411440 Eh
Sum of electronic and thermal Free Energies -1718.488083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 3.4301 -2.9590 4.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5041 -159.5362 -164.8103 1.1077 -13.1489 6.4081

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