GENERAL INFO

Title: 000214135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2S2
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: -1484.96709942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.4252 0.0081 0.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5254 -112.8035 -128.6282 -0.0347 2.8085 0.3506

JOB |

Energies

Energy Value Units
SCF Done: -1484.96718070 Eh
Zero-point correction 0.288179 Eh
Thermal correction to Energy 0.304664 Eh
Thermal correction to Enthalpy 0.305608 Eh
Thermal correction to Gibbs Free Energy 0.242351 Eh
Sum of electronic and zero-point Energies -1484.679001 Eh
Sum of electronic and thermal Energies -1484.662517 Eh
Sum of electronic and thermal Enthalpies -1484.661573 Eh
Sum of electronic and thermal Free Energies -1484.724830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.0014 0.4250 0.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2504 -128.9077 -112.6022 -2.5333 -0.0141 -0.0125

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