GENERAL INFO

Title: 000074581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 S 1
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: -799.331482632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 1.0491 -0.0451 1.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6330 -64.2500 -76.5998 -1.6246 0.0125 -0.4626

JOB |

Energies

Energy Value Units
SCF Done: -799.331484161 Eh
Zero-point correction 0.133299 Eh
Thermal correction to Energy 0.142005 Eh
Thermal correction to Enthalpy 0.142949 Eh
Thermal correction to Gibbs Free Energy 0.098163 Eh
Sum of electronic and zero-point Energies -799.198186 Eh
Sum of electronic and thermal Energies -799.189479 Eh
Sum of electronic and thermal Enthalpies -799.188535 Eh
Sum of electronic and thermal Free Energies -799.233321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1245 -1.0456 -0.0037 1.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8780 -64.2316 -76.6173 -2.1818 -0.0077 -0.0048

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