GENERAL INFO

Title: 000065540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.91549994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0113 -1.7046 0.1890 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7484 -114.7538 -122.5296 1.8874 3.3543 1.5150

JOB |

Energies

Energy Value Units
SCF Done: -1183.91553426 Eh
Zero-point correction 0.288966 Eh
Thermal correction to Energy 0.306119 Eh
Thermal correction to Enthalpy 0.307063 Eh
Thermal correction to Gibbs Free Energy 0.242016 Eh
Sum of electronic and zero-point Energies -1183.626568 Eh
Sum of electronic and thermal Energies -1183.609415 Eh
Sum of electronic and thermal Enthalpies -1183.608471 Eh
Sum of electronic and thermal Free Energies -1183.673518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0624 1.6417 -0.1926 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4683 -115.3122 -122.5271 -1.9310 -3.4064 1.4174

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