GENERAL INFO

Title: 000027377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2 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: -1108.99656321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8234 1.7057 -3.4780 3.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2133 -113.3540 -105.2999 -7.3269 -13.0721 -1.3439

JOB |

Energies

Energy Value Units
SCF Done: -1108.99649492 Eh
Zero-point correction 0.294405 Eh
Thermal correction to Energy 0.314145 Eh
Thermal correction to Enthalpy 0.315089 Eh
Thermal correction to Gibbs Free Energy 0.242029 Eh
Sum of electronic and zero-point Energies -1108.702090 Eh
Sum of electronic and thermal Energies -1108.682350 Eh
Sum of electronic and thermal Enthalpies -1108.681406 Eh
Sum of electronic and thermal Free Energies -1108.754466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9353 2.3327 3.0612 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0008 -107.3532 -110.6592 15.2108 -0.2168 4.5294

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