GENERAL INFO

Title: 000133581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 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: -994.635988203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3926 3.9624 0.0026 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1975 -94.3777 -92.4315 -10.7330 -0.0381 -0.0792

JOB |

Energies

Energy Value Units
SCF Done: -994.636032716 Eh
Zero-point correction 0.262853 Eh
Thermal correction to Energy 0.278836 Eh
Thermal correction to Enthalpy 0.279780 Eh
Thermal correction to Gibbs Free Energy 0.217947 Eh
Sum of electronic and zero-point Energies -994.373180 Eh
Sum of electronic and thermal Energies -994.357197 Eh
Sum of electronic and thermal Enthalpies -994.356252 Eh
Sum of electronic and thermal Free Energies -994.418086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9911 4.3661 0.0019 5.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6302 -96.1224 -92.4310 -10.1588 0.0011 -0.0467

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