GENERAL INFO

Title: 000276652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O3S2
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: -1554.14859588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1406 0.8442 -0.5841 2.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0787 -125.8937 -116.1239 1.1387 1.5759 10.1890

JOB |

Energies

Energy Value Units
SCF Done: -1554.14859762 Eh
Zero-point correction 0.173507 Eh
Thermal correction to Energy 0.189882 Eh
Thermal correction to Enthalpy 0.190826 Eh
Thermal correction to Gibbs Free Energy 0.126553 Eh
Sum of electronic and zero-point Energies -1553.975091 Eh
Sum of electronic and thermal Energies -1553.958716 Eh
Sum of electronic and thermal Enthalpies -1553.957772 Eh
Sum of electronic and thermal Free Energies -1554.022044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2519 0.6580 -0.3640 2.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8833 -119.4599 -121.2657 2.6367 -4.5306 10.5102

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