GENERAL INFO

Title: 000180666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106604
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: -1033.91000411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6372 -0.2685 0.8720 1.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8649 -95.7983 -107.5399 8.0455 -2.5471 -2.9869

JOB |

Energies

Energy Value Units
SCF Done: -1033.91000972 Eh
Zero-point correction 0.293515 Eh
Thermal correction to Energy 0.310490 Eh
Thermal correction to Enthalpy 0.311434 Eh
Thermal correction to Gibbs Free Energy 0.244007 Eh
Sum of electronic and zero-point Energies -1033.616494 Eh
Sum of electronic and thermal Energies -1033.599520 Eh
Sum of electronic and thermal Enthalpies -1033.598576 Eh
Sum of electronic and thermal Free Energies -1033.666002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6018 -0.2056 -0.9519 1.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3644 -96.2825 -107.1944 -8.0404 -3.1990 3.9287

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