GENERAL INFO

Title: 000257102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2S
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: -1147.11071320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3387 -1.6501 -1.8218 2.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2705 -113.3437 -124.5165 1.1699 -5.0531 -2.3458

JOB |

Energies

Energy Value Units
SCF Done: -1147.11077050 Eh
Zero-point correction 0.303785 Eh
Thermal correction to Energy 0.321918 Eh
Thermal correction to Enthalpy 0.322862 Eh
Thermal correction to Gibbs Free Energy 0.257772 Eh
Sum of electronic and zero-point Energies -1146.806985 Eh
Sum of electronic and thermal Energies -1146.788853 Eh
Sum of electronic and thermal Enthalpies -1146.787909 Eh
Sum of electronic and thermal Free Energies -1146.852999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1247 1.2776 -2.2226 2.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5547 -112.5258 -126.0485 3.1214 2.9860 -0.1013

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