GENERAL INFO

Title: 000030759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -1165.23773903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4721 -0.8338 1.1937 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6467 -109.6119 -130.8761 -5.4482 -2.9145 3.7347

JOB |

Energies

Energy Value Units
SCF Done: -1165.23774705 Eh
Zero-point correction 0.323837 Eh
Thermal correction to Energy 0.341384 Eh
Thermal correction to Enthalpy 0.342328 Eh
Thermal correction to Gibbs Free Energy 0.278210 Eh
Sum of electronic and zero-point Energies -1164.913910 Eh
Sum of electronic and thermal Energies -1164.896363 Eh
Sum of electronic and thermal Enthalpies -1164.895419 Eh
Sum of electronic and thermal Free Energies -1164.959537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5296 0.8707 -1.1421 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1531 -109.7580 -130.5384 5.4764 2.7752 5.2000

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