GENERAL INFO

Title: 000185193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1482.63107609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3992 0.3606 0.8935 1.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7342 -118.2724 -129.6204 1.3060 -2.2284 -2.5025

JOB |

Energies

Energy Value Units
SCF Done: -1482.63094834 Eh
Zero-point correction 0.237514 Eh
Thermal correction to Energy 0.254583 Eh
Thermal correction to Enthalpy 0.255527 Eh
Thermal correction to Gibbs Free Energy 0.190786 Eh
Sum of electronic and zero-point Energies -1482.393434 Eh
Sum of electronic and thermal Energies -1482.376366 Eh
Sum of electronic and thermal Enthalpies -1482.375422 Eh
Sum of electronic and thermal Free Energies -1482.440162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5112 0.8817 -0.2227 1.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1284 -129.3759 -117.3359 1.8643 -4.1184 0.8069

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