GENERAL INFO

Title: 000121415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1226.50992465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 -0.9535 -0.4363 1.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0775 -125.4511 -131.2792 0.3116 0.7589 0.5558

JOB |

Energies

Energy Value Units
SCF Done: -1226.50989153 Eh
Zero-point correction 0.367937 Eh
Thermal correction to Energy 0.388044 Eh
Thermal correction to Enthalpy 0.388988 Eh
Thermal correction to Gibbs Free Energy 0.316859 Eh
Sum of electronic and zero-point Energies -1226.141955 Eh
Sum of electronic and thermal Energies -1226.121847 Eh
Sum of electronic and thermal Enthalpies -1226.120903 Eh
Sum of electronic and thermal Free Energies -1226.193033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4551 0.8876 0.4481 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0409 -125.4131 -131.2007 -0.4357 -0.7992 0.8392

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