GENERAL INFO

Title: 000218171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3S3
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: -1956.75631299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5443 1.7934 -1.2582 5.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9152 -128.7838 -134.8654 0.0806 1.7353 -6.3391

JOB |

Energies

Energy Value Units
SCF Done: -1956.75615749 Eh
Zero-point correction 0.259623 Eh
Thermal correction to Energy 0.281997 Eh
Thermal correction to Enthalpy 0.282941 Eh
Thermal correction to Gibbs Free Energy 0.202278 Eh
Sum of electronic and zero-point Energies -1956.496535 Eh
Sum of electronic and thermal Energies -1956.474161 Eh
Sum of electronic and thermal Enthalpies -1956.473217 Eh
Sum of electronic and thermal Free Energies -1956.553879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9380 0.4703 -0.2554 5.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4611 -134.4585 -132.1445 -1.7260 -8.0081 4.8633

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