GENERAL INFO

Title: 000132523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2 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: -1225.53724624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5916 -0.9120 -0.6519 4.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6115 -112.3053 -129.8348 -1.3256 -2.9019 -2.1944

JOB |

Energies

Energy Value Units
SCF Done: -1225.53718563 Eh
Zero-point correction 0.357868 Eh
Thermal correction to Energy 0.379303 Eh
Thermal correction to Enthalpy 0.380247 Eh
Thermal correction to Gibbs Free Energy 0.305498 Eh
Sum of electronic and zero-point Energies -1225.179318 Eh
Sum of electronic and thermal Energies -1225.157883 Eh
Sum of electronic and thermal Enthalpies -1225.156939 Eh
Sum of electronic and thermal Free Energies -1225.231688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6478 0.7266 -0.4513 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1949 -112.0325 -130.4204 -1.6161 2.7008 0.6877

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