GENERAL INFO

Title: 000180662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1033.90996067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 -1.0226 1.3997 1.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2292 -96.2714 -107.9795 4.8959 2.8332 -5.8235

JOB |

Energies

Energy Value Units
SCF Done: -1033.90997591 Eh
Zero-point correction 0.293625 Eh
Thermal correction to Energy 0.311477 Eh
Thermal correction to Enthalpy 0.312421 Eh
Thermal correction to Gibbs Free Energy 0.242382 Eh
Sum of electronic and zero-point Energies -1033.616351 Eh
Sum of electronic and thermal Energies -1033.598499 Eh
Sum of electronic and thermal Enthalpies -1033.597555 Eh
Sum of electronic and thermal Free Energies -1033.667594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7076 -1.3711 1.0570 1.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8860 -94.1322 -111.0032 4.5063 3.1229 -1.5459

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