GENERAL INFO

Title: 000185773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110884
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: -1033.89473583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7928 -0.8658 0.2328 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8548 -100.9224 -107.1767 -0.0172 1.8958 4.8590

JOB |

Energies

Energy Value Units
SCF Done: -1033.89474046 Eh
Zero-point correction 0.292539 Eh
Thermal correction to Energy 0.310549 Eh
Thermal correction to Enthalpy 0.311493 Eh
Thermal correction to Gibbs Free Energy 0.243637 Eh
Sum of electronic and zero-point Energies -1033.602202 Eh
Sum of electronic and thermal Energies -1033.584192 Eh
Sum of electronic and thermal Enthalpies -1033.583248 Eh
Sum of electronic and thermal Free Energies -1033.651104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7068 1.0979 -0.2682 2.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9142 -100.7265 -107.3670 1.1258 -1.9865 4.7654

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