GENERAL INFO

Title: 000185266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111197
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: -1033.90338628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3390 -0.4515 1.5806 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6260 -96.9405 -109.1462 -3.5836 2.3832 -2.4233

JOB |

Energies

Energy Value Units
SCF Done: -1033.90336331 Eh
Zero-point correction 0.291919 Eh
Thermal correction to Energy 0.309991 Eh
Thermal correction to Enthalpy 0.310935 Eh
Thermal correction to Gibbs Free Energy 0.243509 Eh
Sum of electronic and zero-point Energies -1033.611444 Eh
Sum of electronic and thermal Energies -1033.593372 Eh
Sum of electronic and thermal Enthalpies -1033.592428 Eh
Sum of electronic and thermal Free Energies -1033.659855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3595 -0.5856 1.5174 2.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3014 -97.3447 -110.0379 -3.7228 2.3432 0.2247

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