GENERAL INFO

Title: 000050568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 2 S 1
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: -1520.39203105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2546 1.4963 3.4305 5.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1719 -147.1150 -159.8170 -0.5202 -11.8172 0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1520.39201289 Eh
Zero-point correction 0.389455 Eh
Thermal correction to Energy 0.415770 Eh
Thermal correction to Enthalpy 0.416714 Eh
Thermal correction to Gibbs Free Energy 0.329060 Eh
Sum of electronic and zero-point Energies -1520.002558 Eh
Sum of electronic and thermal Energies -1519.976243 Eh
Sum of electronic and thermal Enthalpies -1519.975299 Eh
Sum of electronic and thermal Free Energies -1520.062953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8880 -1.9887 -3.6102 5.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5277 -147.5383 -159.1553 1.2913 12.5972 3.0771

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