GENERAL INFO

Title: 000174749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3 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: -1771.23876857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 2.7876 -0.6589 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1789 -160.9492 -147.3941 -6.9974 -10.6628 -1.3220

JOB |

Energies

Energy Value Units
SCF Done: -1771.23874886 Eh
Zero-point correction 0.307629 Eh
Thermal correction to Energy 0.330893 Eh
Thermal correction to Enthalpy 0.331838 Eh
Thermal correction to Gibbs Free Energy 0.251678 Eh
Sum of electronic and zero-point Energies -1770.931120 Eh
Sum of electronic and thermal Energies -1770.907855 Eh
Sum of electronic and thermal Enthalpies -1770.906911 Eh
Sum of electronic and thermal Free Energies -1770.987071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1059 2.8120 0.1801 3.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4429 -156.6077 -148.4941 -3.2959 -13.7428 -5.0139

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