GENERAL INFO

Title: 000046370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2 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: -1426.12415727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3229 -3.0720 -0.0007 3.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6466 -110.0689 -110.4834 9.9390 0.0049 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1426.12416236 Eh
Zero-point correction 0.197224 Eh
Thermal correction to Energy 0.213278 Eh
Thermal correction to Enthalpy 0.214222 Eh
Thermal correction to Gibbs Free Energy 0.150130 Eh
Sum of electronic and zero-point Energies -1425.926939 Eh
Sum of electronic and thermal Energies -1425.910884 Eh
Sum of electronic and thermal Enthalpies -1425.909940 Eh
Sum of electronic and thermal Free Energies -1425.974032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 3.0559 0.0007 3.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9974 -109.5002 -110.4837 -8.2906 -0.0044 -0.0072

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