GENERAL INFO

Title: 000196363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1351.48106256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0910 4.9070 1.8965 8.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1847 -136.2007 -132.5359 13.3775 1.9057 -4.2965

JOB |

Energies

Energy Value Units
SCF Done: -1351.48107619 Eh
Zero-point correction 0.306665 Eh
Thermal correction to Energy 0.327318 Eh
Thermal correction to Enthalpy 0.328262 Eh
Thermal correction to Gibbs Free Energy 0.255151 Eh
Sum of electronic and zero-point Energies -1351.174411 Eh
Sum of electronic and thermal Energies -1351.153758 Eh
Sum of electronic and thermal Enthalpies -1351.152814 Eh
Sum of electronic and thermal Free Energies -1351.225925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1858 -4.9739 -1.3347 8.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5861 -137.0269 -132.0390 -15.2981 -2.1967 -3.8447

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