GENERAL INFO

Title: 000185274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111190
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: -1033.90043282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6965 -1.8729 -0.8433 2.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3900 -95.3415 -107.1998 -1.8466 -2.5349 1.4675

JOB |

Energies

Energy Value Units
SCF Done: -1033.90044034 Eh
Zero-point correction 0.292529 Eh
Thermal correction to Energy 0.310426 Eh
Thermal correction to Enthalpy 0.311370 Eh
Thermal correction to Gibbs Free Energy 0.244113 Eh
Sum of electronic and zero-point Energies -1033.607912 Eh
Sum of electronic and thermal Energies -1033.590015 Eh
Sum of electronic and thermal Enthalpies -1033.589070 Eh
Sum of electronic and thermal Free Energies -1033.656327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 1.9606 -0.2590 2.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3139 -96.3072 -106.8621 -3.5298 1.9396 2.5029

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