GENERAL INFO

Title: 000199253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1351.00338831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 -1.4818 0.1339 1.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0998 -111.2569 -104.4566 -8.5286 3.1612 -1.2141

JOB |

Energies

Energy Value Units
SCF Done: -1351.00337682 Eh
Zero-point correction 0.196443 Eh
Thermal correction to Energy 0.210346 Eh
Thermal correction to Enthalpy 0.211290 Eh
Thermal correction to Gibbs Free Energy 0.152461 Eh
Sum of electronic and zero-point Energies -1350.806934 Eh
Sum of electronic and thermal Energies -1350.793031 Eh
Sum of electronic and thermal Enthalpies -1350.792087 Eh
Sum of electronic and thermal Free Energies -1350.850916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 -1.4932 0.1278 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2953 -109.5028 -104.5454 -9.1619 2.7971 -1.3083

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