GENERAL INFO

Title: 000108285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.20906977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3774 3.2055 2.4608 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5675 -102.2512 -85.3098 -1.3737 4.7868 -0.3643

JOB |

Energies

Energy Value Units
SCF Done: -1125.20911182 Eh
Zero-point correction 0.286753 Eh
Thermal correction to Energy 0.303272 Eh
Thermal correction to Enthalpy 0.304216 Eh
Thermal correction to Gibbs Free Energy 0.241806 Eh
Sum of electronic and zero-point Energies -1124.922359 Eh
Sum of electronic and thermal Energies -1124.905840 Eh
Sum of electronic and thermal Enthalpies -1124.904895 Eh
Sum of electronic and thermal Free Energies -1124.967305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 -0.7669 -3.6042 3.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8067 -88.1831 -97.3081 8.5557 -1.2048 7.6866

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