GENERAL INFO

Title: 000200176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 S 2
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: -1752.09890444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1191 -3.0865 0.0223 3.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2915 -157.6519 -155.5401 -12.5839 15.1356 -2.3390

JOB |

Energies

Energy Value Units
SCF Done: -1752.09893526 Eh
Zero-point correction 0.395062 Eh
Thermal correction to Energy 0.421567 Eh
Thermal correction to Enthalpy 0.422511 Eh
Thermal correction to Gibbs Free Energy 0.333453 Eh
Sum of electronic and zero-point Energies -1751.703873 Eh
Sum of electronic and thermal Energies -1751.677368 Eh
Sum of electronic and thermal Enthalpies -1751.676424 Eh
Sum of electronic and thermal Free Energies -1751.765482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2204 3.0787 -0.1254 3.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2891 -161.6957 -155.2450 -9.8130 -15.1422 1.0177

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