GENERAL INFO

Title: 000124076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1031.27508357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 -2.1596 -1.2160 2.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8569 -99.3735 -111.9153 1.8436 0.5377 3.2302

JOB |

Energies

Energy Value Units
SCF Done: -1031.27511729 Eh
Zero-point correction 0.235029 Eh
Thermal correction to Energy 0.249460 Eh
Thermal correction to Enthalpy 0.250404 Eh
Thermal correction to Gibbs Free Energy 0.192937 Eh
Sum of electronic and zero-point Energies -1031.040088 Eh
Sum of electronic and thermal Energies -1031.025657 Eh
Sum of electronic and thermal Enthalpies -1031.024713 Eh
Sum of electronic and thermal Free Energies -1031.082180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 1.7037 1.2429 2.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9606 -99.6197 -111.7488 4.0398 -1.3775 2.7382

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