GENERAL INFO

Title: 000210686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NOS2
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: -1351.00439992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 -1.9202 -0.5433 2.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6687 -111.9432 -101.2411 6.5797 -0.9052 3.5636

JOB |

Energies

Energy Value Units
SCF Done: -1351.00435133 Eh
Zero-point correction 0.195944 Eh
Thermal correction to Energy 0.209951 Eh
Thermal correction to Enthalpy 0.210895 Eh
Thermal correction to Gibbs Free Energy 0.152708 Eh
Sum of electronic and zero-point Energies -1350.808407 Eh
Sum of electronic and thermal Energies -1350.794401 Eh
Sum of electronic and thermal Enthalpies -1350.793456 Eh
Sum of electronic and thermal Free Energies -1350.851644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 -1.9693 -0.4474 2.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9859 -109.6268 -101.5283 7.4186 -1.9289 3.7891

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