GENERAL INFO

Title: 000130834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75468
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: -1297.39923247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8622 -2.7596 -3.4932 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5794 -127.6581 -133.5980 10.1578 7.5348 -9.8597

JOB |

Energies

Energy Value Units
SCF Done: -1297.39917237 Eh
Zero-point correction 0.310311 Eh
Thermal correction to Energy 0.332367 Eh
Thermal correction to Enthalpy 0.333311 Eh
Thermal correction to Gibbs Free Energy 0.255430 Eh
Sum of electronic and zero-point Energies -1297.088862 Eh
Sum of electronic and thermal Energies -1297.066805 Eh
Sum of electronic and thermal Enthalpies -1297.065861 Eh
Sum of electronic and thermal Free Energies -1297.143742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1829 -3.0080 3.0779 4.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0651 -128.8069 -133.7919 -9.3881 2.7837 11.3782

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