GENERAL INFO

Title: 000193155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 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: -1144.45734963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0546 -1.3038 0.2854 4.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6383 -102.5693 -121.4891 2.4963 -5.0751 -3.9184

JOB |

Energies

Energy Value Units
SCF Done: -1144.45732321 Eh
Zero-point correction 0.325258 Eh
Thermal correction to Energy 0.345022 Eh
Thermal correction to Enthalpy 0.345966 Eh
Thermal correction to Gibbs Free Energy 0.274898 Eh
Sum of electronic and zero-point Energies -1144.132065 Eh
Sum of electronic and thermal Energies -1144.112301 Eh
Sum of electronic and thermal Enthalpies -1144.111357 Eh
Sum of electronic and thermal Free Energies -1144.182426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2089 0.6489 -0.2982 4.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0342 -103.7160 -119.7279 0.7230 4.8948 -7.0552

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