GENERAL INFO

Title: 000294827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2S2
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: -1598.95911645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 -6.2860 0.8252 6.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6206 -144.6008 -126.9355 18.5403 -9.0048 0.4378

JOB |

Energies

Energy Value Units
SCF Done: -1598.95912859 Eh
Zero-point correction 0.296544 Eh
Thermal correction to Energy 0.316868 Eh
Thermal correction to Enthalpy 0.317812 Eh
Thermal correction to Gibbs Free Energy 0.244069 Eh
Sum of electronic and zero-point Energies -1598.662585 Eh
Sum of electronic and thermal Energies -1598.642261 Eh
Sum of electronic and thermal Enthalpies -1598.641317 Eh
Sum of electronic and thermal Free Energies -1598.715059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1080 6.1384 -1.6099 6.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6372 -138.8837 -129.5350 22.4464 0.9696 5.0251

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