GENERAL INFO

Title: 000065790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4 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: -1297.30581010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2626 -0.1318 -3.2008 4.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4899 -116.8089 -140.8369 1.5612 -1.5104 1.4927

JOB |

Energies

Energy Value Units
SCF Done: -1297.30578470 Eh
Zero-point correction 0.311642 Eh
Thermal correction to Energy 0.332636 Eh
Thermal correction to Enthalpy 0.333580 Eh
Thermal correction to Gibbs Free Energy 0.260473 Eh
Sum of electronic and zero-point Energies -1296.994143 Eh
Sum of electronic and thermal Energies -1296.973148 Eh
Sum of electronic and thermal Enthalpies -1296.972204 Eh
Sum of electronic and thermal Free Energies -1297.045312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2359 2.1596 2.4028 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3540 -128.0333 -128.5890 -0.6529 0.4792 -11.4303

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