GENERAL INFO

Title: 000032034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1149.20960744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8069 -0.1228 0.9304 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5489 -112.8448 -119.2446 -7.3515 -15.6141 -1.7974

JOB |

Energies

Energy Value Units
SCF Done: -1149.20959675 Eh
Zero-point correction 0.331436 Eh
Thermal correction to Energy 0.351725 Eh
Thermal correction to Enthalpy 0.352669 Eh
Thermal correction to Gibbs Free Energy 0.276575 Eh
Sum of electronic and zero-point Energies -1148.878161 Eh
Sum of electronic and thermal Energies -1148.857872 Eh
Sum of electronic and thermal Enthalpies -1148.856928 Eh
Sum of electronic and thermal Free Energies -1148.933022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8235 0.1746 -0.9072 1.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5061 -112.9083 -120.0888 6.8380 15.3885 -1.7801

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