GENERAL INFO

Title: 000158901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96778
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: -1033.90035821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 -0.8023 -1.0741 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5234 -104.8412 -104.3442 4.2679 -0.9648 5.3980

JOB |

Energies

Energy Value Units
SCF Done: -1033.90037206 Eh
Zero-point correction 0.293009 Eh
Thermal correction to Energy 0.310949 Eh
Thermal correction to Enthalpy 0.311893 Eh
Thermal correction to Gibbs Free Energy 0.242346 Eh
Sum of electronic and zero-point Energies -1033.607363 Eh
Sum of electronic and thermal Energies -1033.589423 Eh
Sum of electronic and thermal Enthalpies -1033.588479 Eh
Sum of electronic and thermal Free Energies -1033.658026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3091 -0.1856 -1.3452 2.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3350 -109.8356 -99.0565 4.1819 -2.4773 0.4120

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