GENERAL INFO

Title: 000034051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1224.17027650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2887 2.5922 -0.6304 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6139 -134.2721 -120.7579 4.3158 2.7971 5.6620

JOB |

Energies

Energy Value Units
SCF Done: -1224.17028186 Eh
Zero-point correction 0.322480 Eh
Thermal correction to Energy 0.342505 Eh
Thermal correction to Enthalpy 0.343449 Eh
Thermal correction to Gibbs Free Energy 0.269269 Eh
Sum of electronic and zero-point Energies -1223.847802 Eh
Sum of electronic and thermal Energies -1223.827777 Eh
Sum of electronic and thermal Enthalpies -1223.826833 Eh
Sum of electronic and thermal Free Energies -1223.901013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 -2.3703 1.1345 2.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0658 -130.2115 -124.9929 -4.9926 -0.0267 7.9538

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