GENERAL INFO

Title: 000210580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2OS
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: -1087.93201709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 1.8982 1.7662 2.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8202 -109.4735 -112.3097 0.7232 -1.5717 0.1972

JOB |

Energies

Energy Value Units
SCF Done: -1087.93199369 Eh
Zero-point correction 0.286705 Eh
Thermal correction to Energy 0.304382 Eh
Thermal correction to Enthalpy 0.305326 Eh
Thermal correction to Gibbs Free Energy 0.238708 Eh
Sum of electronic and zero-point Energies -1087.645289 Eh
Sum of electronic and thermal Energies -1087.627612 Eh
Sum of electronic and thermal Enthalpies -1087.626668 Eh
Sum of electronic and thermal Free Energies -1087.693285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1916 -2.3395 -1.1016 2.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8489 -108.8856 -112.0248 -1.4984 0.8078 -0.3097

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