GENERAL INFO

Title: 000023815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1520.48451332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1536 -5.3918 0.1389 5.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4407 -133.7560 -115.7782 -19.2258 0.9621 0.9446

JOB |

Energies

Energy Value Units
SCF Done: -1520.48449126 Eh
Zero-point correction 0.242036 Eh
Thermal correction to Energy 0.259929 Eh
Thermal correction to Enthalpy 0.260873 Eh
Thermal correction to Gibbs Free Energy 0.193276 Eh
Sum of electronic and zero-point Energies -1520.242455 Eh
Sum of electronic and thermal Energies -1520.224562 Eh
Sum of electronic and thermal Enthalpies -1520.223618 Eh
Sum of electronic and thermal Free Energies -1520.291216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0875 5.3952 0.0057 5.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0324 -133.9458 -115.7325 -20.9451 0.0371 -0.0987

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