GENERAL INFO

Title: 000039690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 3 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: -1374.44383514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 -3.6880 -0.1483 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4747 -129.1199 -147.5754 6.3032 4.0654 -4.6471

JOB |

Energies

Energy Value Units
SCF Done: -1374.44383731 Eh
Zero-point correction 0.328326 Eh
Thermal correction to Energy 0.350693 Eh
Thermal correction to Enthalpy 0.351637 Eh
Thermal correction to Gibbs Free Energy 0.274386 Eh
Sum of electronic and zero-point Energies -1374.115511 Eh
Sum of electronic and thermal Energies -1374.093144 Eh
Sum of electronic and thermal Enthalpies -1374.092200 Eh
Sum of electronic and thermal Free Energies -1374.169451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 3.6855 -0.2147 3.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1714 -128.7376 -147.6668 6.2843 -4.2956 4.3015

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