GENERAL INFO

Title: 000124146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1201.45322288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4595 0.2832 2.1328 3.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3844 -106.7266 -103.9054 10.7137 -20.1994 -1.2091

JOB |

Energies

Energy Value Units
SCF Done: -1201.45315320 Eh
Zero-point correction 0.304306 Eh
Thermal correction to Energy 0.325494 Eh
Thermal correction to Enthalpy 0.326438 Eh
Thermal correction to Gibbs Free Energy 0.251466 Eh
Sum of electronic and zero-point Energies -1201.148847 Eh
Sum of electronic and thermal Energies -1201.127659 Eh
Sum of electronic and thermal Enthalpies -1201.126715 Eh
Sum of electronic and thermal Free Energies -1201.201687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6836 -1.1778 -0.6856 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8120 -102.8443 -107.7002 -22.3463 3.5341 0.6894

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