GENERAL INFO

Title: 000188887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.15156391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3657 1.2366 -1.4323 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5402 -102.6994 -109.8659 3.7111 -2.7193 -3.5458

JOB |

Energies

Energy Value Units
SCF Done: -1073.15153977 Eh
Zero-point correction 0.320583 Eh
Thermal correction to Energy 0.339829 Eh
Thermal correction to Enthalpy 0.340773 Eh
Thermal correction to Gibbs Free Energy 0.270869 Eh
Sum of electronic and zero-point Energies -1072.830956 Eh
Sum of electronic and thermal Energies -1072.811711 Eh
Sum of electronic and thermal Enthalpies -1072.810767 Eh
Sum of electronic and thermal Free Energies -1072.880671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2957 -1.2094 1.5180 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1284 -102.7588 -109.8757 -3.8482 3.0562 -3.7221

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