GENERAL INFO

Title: 000109210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -1236.91406811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6860 6.2892 -3.3448 9.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5613 -126.5745 -120.1029 11.9063 -4.4030 11.6020

JOB |

Energies

Energy Value Units
SCF Done: -1236.91403225 Eh
Zero-point correction 0.271125 Eh
Thermal correction to Energy 0.290687 Eh
Thermal correction to Enthalpy 0.291631 Eh
Thermal correction to Gibbs Free Energy 0.221533 Eh
Sum of electronic and zero-point Energies -1236.642907 Eh
Sum of electronic and thermal Energies -1236.623346 Eh
Sum of electronic and thermal Enthalpies -1236.622402 Eh
Sum of electronic and thermal Free Energies -1236.692499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7426 -6.7737 -2.0532 9.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7892 -130.0890 -115.8823 10.9480 2.1821 -9.0111

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