GENERAL INFO

Title: 000102361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 2 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: -1713.34771335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9593 -3.1285 -0.0241 8.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2350 -144.2237 -153.7218 14.0171 0.4135 1.7570

JOB |

Energies

Energy Value Units
SCF Done: -1713.34771205 Eh
Zero-point correction 0.316480 Eh
Thermal correction to Energy 0.339044 Eh
Thermal correction to Enthalpy 0.339988 Eh
Thermal correction to Gibbs Free Energy 0.263494 Eh
Sum of electronic and zero-point Energies -1713.031232 Eh
Sum of electronic and thermal Energies -1713.008668 Eh
Sum of electronic and thermal Enthalpies -1713.007724 Eh
Sum of electronic and thermal Free Energies -1713.084218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9256 3.2133 0.0112 8.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0932 -143.9226 -153.7386 12.5993 -0.1242 -1.8349

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