GENERAL INFO

Title: 000207686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 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: -1424.91567190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 -1.5519 -2.5051 3.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7592 -113.2977 -108.9428 3.3038 -10.5193 6.8896

JOB |

Energies

Energy Value Units
SCF Done: -1424.91563188 Eh
Zero-point correction 0.174546 Eh
Thermal correction to Energy 0.189603 Eh
Thermal correction to Enthalpy 0.190547 Eh
Thermal correction to Gibbs Free Energy 0.129217 Eh
Sum of electronic and zero-point Energies -1424.741085 Eh
Sum of electronic and thermal Energies -1424.726029 Eh
Sum of electronic and thermal Enthalpies -1424.725085 Eh
Sum of electronic and thermal Free Energies -1424.786415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3527 -1.7797 -2.0166 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4298 -112.9500 -107.3244 2.4146 -11.6032 6.3743

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