GENERAL INFO

Title: 000155065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1353.51603675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5041 -2.0105 1.1689 2.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5183 -80.1574 -110.8321 -0.2323 -6.8899 3.7451

JOB |

Energies

Energy Value Units
SCF Done: -1353.51603727 Eh
Zero-point correction 0.235224 Eh
Thermal correction to Energy 0.250838 Eh
Thermal correction to Enthalpy 0.251783 Eh
Thermal correction to Gibbs Free Energy 0.190467 Eh
Sum of electronic and zero-point Energies -1353.280813 Eh
Sum of electronic and thermal Energies -1353.265199 Eh
Sum of electronic and thermal Enthalpies -1353.264255 Eh
Sum of electronic and thermal Free Energies -1353.325571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5472 2.1280 -1.3104 5.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7676 -79.6973 -111.0372 0.7650 6.2132 2.0607

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