GENERAL INFO

Title: 000216667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2S2
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: -1758.04623407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7206 1.3413 -2.6954 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4417 -174.6692 -163.4266 2.6626 7.1924 -4.4339

JOB |

Energies

Energy Value Units
SCF Done: -1758.04626793 Eh
Zero-point correction 0.428484 Eh
Thermal correction to Energy 0.452452 Eh
Thermal correction to Enthalpy 0.453397 Eh
Thermal correction to Gibbs Free Energy 0.373824 Eh
Sum of electronic and zero-point Energies -1757.617784 Eh
Sum of electronic and thermal Energies -1757.593815 Eh
Sum of electronic and thermal Enthalpies -1757.592871 Eh
Sum of electronic and thermal Free Energies -1757.672444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6033 2.4085 2.4201 3.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6333 -168.8019 -165.0286 7.5634 1.2566 8.5030

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