GENERAL INFO

Title: 000297070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3OS2
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: -1811.19918759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2012 0.7243 1.6752 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5996 -151.2301 -172.0682 -3.3765 -2.3168 1.0593

JOB |

Energies

Energy Value Units
SCF Done: -1811.19922831 Eh
Zero-point correction 0.410192 Eh
Thermal correction to Energy 0.436940 Eh
Thermal correction to Enthalpy 0.437884 Eh
Thermal correction to Gibbs Free Energy 0.350623 Eh
Sum of electronic and zero-point Energies -1810.789036 Eh
Sum of electronic and thermal Energies -1810.762288 Eh
Sum of electronic and thermal Enthalpies -1810.761344 Eh
Sum of electronic and thermal Free Energies -1810.848606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2520 -0.3988 1.7137 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6558 -152.2434 -171.6827 -2.9690 2.9948 -3.4936

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