GENERAL INFO

Title: 000162307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1391.41781760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7441 0.1806 1.0071 1.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1778 -105.8343 -115.9108 -1.0501 -9.4755 3.5652

JOB |

Energies

Energy Value Units
SCF Done: -1391.41785420 Eh
Zero-point correction 0.243948 Eh
Thermal correction to Energy 0.260544 Eh
Thermal correction to Enthalpy 0.261488 Eh
Thermal correction to Gibbs Free Energy 0.197435 Eh
Sum of electronic and zero-point Energies -1391.173907 Eh
Sum of electronic and thermal Energies -1391.157310 Eh
Sum of electronic and thermal Enthalpies -1391.156366 Eh
Sum of electronic and thermal Free Energies -1391.220419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6867 0.1921 -1.0445 1.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9209 -109.5608 -113.6931 -1.9363 8.0275 6.5287

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