GENERAL INFO

Title: 000185273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111191
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: -1033.89273489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0710 -0.3178 1.3315 2.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7567 -100.3945 -107.9662 0.7887 -0.8514 -2.3126

JOB |

Energies

Energy Value Units
SCF Done: -1033.89282847 Eh
Zero-point correction 0.291694 Eh
Thermal correction to Energy 0.309553 Eh
Thermal correction to Enthalpy 0.310497 Eh
Thermal correction to Gibbs Free Energy 0.244500 Eh
Sum of electronic and zero-point Energies -1033.601134 Eh
Sum of electronic and thermal Energies -1033.583276 Eh
Sum of electronic and thermal Enthalpies -1033.582331 Eh
Sum of electronic and thermal Free Energies -1033.648329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0995 -0.4405 -1.2495 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1110 -104.5976 -103.9676 -0.2005 1.3680 -4.4766

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