GENERAL INFO

Title: 000171428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1752.52970417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.4725 -0.0001 0.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1668 -151.0380 -148.8219 -0.0100 25.2345 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1752.52970431 Eh
Zero-point correction 0.338412 Eh
Thermal correction to Energy 0.364460 Eh
Thermal correction to Enthalpy 0.365405 Eh
Thermal correction to Gibbs Free Energy 0.278283 Eh
Sum of electronic and zero-point Energies -1752.191293 Eh
Sum of electronic and thermal Energies -1752.165244 Eh
Sum of electronic and thermal Enthalpies -1752.164300 Eh
Sum of electronic and thermal Free Energies -1752.251421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.4725 0.0014 0.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1510 -150.9058 -148.8378 -0.0578 25.2355 -0.0104

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