GENERAL INFO

Title: 000099568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 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: -1311.74629976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0261 -1.2332 0.6352 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7023 -104.6854 -96.9612 7.5236 -3.2223 10.4574

JOB |

Energies

Energy Value Units
SCF Done: -1311.74629871 Eh
Zero-point correction 0.166125 Eh
Thermal correction to Energy 0.178536 Eh
Thermal correction to Enthalpy 0.179480 Eh
Thermal correction to Gibbs Free Energy 0.125537 Eh
Sum of electronic and zero-point Energies -1311.580174 Eh
Sum of electronic and thermal Energies -1311.567763 Eh
Sum of electronic and thermal Enthalpies -1311.566819 Eh
Sum of electronic and thermal Free Energies -1311.620762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1288 -1.2890 0.2037 1.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3052 -108.0173 -91.6057 9.7796 -1.5725 5.8587

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