GENERAL INFO

Title: 000182065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 1 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: -1365.80620469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6023 0.9977 2.0520 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4524 -99.0584 -105.9893 -0.8199 -17.6959 -1.6953

JOB |

Energies

Energy Value Units
SCF Done: -1365.80619502 Eh
Zero-point correction 0.160866 Eh
Thermal correction to Energy 0.173896 Eh
Thermal correction to Enthalpy 0.174840 Eh
Thermal correction to Gibbs Free Energy 0.119432 Eh
Sum of electronic and zero-point Energies -1365.645329 Eh
Sum of electronic and thermal Energies -1365.632299 Eh
Sum of electronic and thermal Enthalpies -1365.631355 Eh
Sum of electronic and thermal Free Energies -1365.686763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5573 -0.7528 2.2268 4.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3326 -100.7836 -104.7137 13.3094 -12.4679 4.1738

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