GENERAL INFO

Title: 000158920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 3 S 3
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: -2260.16700037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7779 -5.8637 1.1835 9.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0285 -168.9503 -177.3115 -9.4703 -9.0235 -0.7616

JOB |

Energies

Energy Value Units
SCF Done: -2260.16701754 Eh
Zero-point correction 0.367374 Eh
Thermal correction to Energy 0.397246 Eh
Thermal correction to Enthalpy 0.398190 Eh
Thermal correction to Gibbs Free Energy 0.298436 Eh
Sum of electronic and zero-point Energies -2259.799644 Eh
Sum of electronic and thermal Energies -2259.769772 Eh
Sum of electronic and thermal Enthalpies -2259.768828 Eh
Sum of electronic and thermal Free Energies -2259.868581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7741 5.0323 3.2431 9.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6025 -169.6850 -176.8360 -11.8989 4.4487 0.9337

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