GENERAL INFO

Title: 000034247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1106.64968792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7984 0.4364 -2.3908 4.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5891 -102.2501 -109.1491 20.5802 -2.0706 5.4193

JOB |

Energies

Energy Value Units
SCF Done: -1106.64962385 Eh
Zero-point correction 0.252868 Eh
Thermal correction to Energy 0.269116 Eh
Thermal correction to Enthalpy 0.270060 Eh
Thermal correction to Gibbs Free Energy 0.207465 Eh
Sum of electronic and zero-point Energies -1106.396755 Eh
Sum of electronic and thermal Energies -1106.380508 Eh
Sum of electronic and thermal Enthalpies -1106.379564 Eh
Sum of electronic and thermal Free Energies -1106.442159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6055 1.3978 2.3195 4.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9923 -86.3058 -109.3901 -9.4226 4.6643 3.6522

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