GENERAL INFO

Title: 000034251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1032.65352298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9419 -2.2013 0.0034 2.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9906 -96.0812 -106.4327 3.3779 -0.5489 2.4032

JOB |

Energies

Energy Value Units
SCF Done: -1032.65354063 Eh
Zero-point correction 0.270376 Eh
Thermal correction to Energy 0.286816 Eh
Thermal correction to Enthalpy 0.287761 Eh
Thermal correction to Gibbs Free Energy 0.225447 Eh
Sum of electronic and zero-point Energies -1032.383165 Eh
Sum of electronic and thermal Energies -1032.366724 Eh
Sum of electronic and thermal Enthalpies -1032.365780 Eh
Sum of electronic and thermal Free Energies -1032.428093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2927 1.8327 0.0218 2.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8108 -96.9179 -106.4779 4.5791 0.1403 -2.3928

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