GENERAL INFO

Title: 000148513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1163.42318530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7506 0.0458 -1.9891 2.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4535 -79.5118 -111.0781 11.0669 -3.5980 -5.5688

JOB |

Energies

Energy Value Units
SCF Done: -1163.42314492 Eh
Zero-point correction 0.299437 Eh
Thermal correction to Energy 0.320466 Eh
Thermal correction to Enthalpy 0.321410 Eh
Thermal correction to Gibbs Free Energy 0.247264 Eh
Sum of electronic and zero-point Energies -1163.123708 Eh
Sum of electronic and thermal Energies -1163.102679 Eh
Sum of electronic and thermal Enthalpies -1163.101735 Eh
Sum of electronic and thermal Free Energies -1163.175881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5717 1.5943 0.2481 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2014 -78.8494 -112.8816 -10.2601 -0.6594 -0.0140

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