GENERAL INFO

Title: 000227024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O3S2
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: -1880.43505075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9107 2.2497 -6.5635 8.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7648 -182.5081 -161.4296 -9.2603 11.0601 17.1057

JOB |

Energies

Energy Value Units
SCF Done: -1880.43499569 Eh
Zero-point correction 0.314338 Eh
Thermal correction to Energy 0.338768 Eh
Thermal correction to Enthalpy 0.339712 Eh
Thermal correction to Gibbs Free Energy 0.256968 Eh
Sum of electronic and zero-point Energies -1880.120657 Eh
Sum of electronic and thermal Energies -1880.096228 Eh
Sum of electronic and thermal Enthalpies -1880.095284 Eh
Sum of electronic and thermal Free Energies -1880.178028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7694 -2.3387 -6.6358 8.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4845 -184.6467 -159.6384 -8.3746 -11.7453 -15.8442

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