GENERAL INFO

Title: 000168674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1426.38733686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8216 6.2548 2.5626 6.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5122 -146.5297 -138.5824 -7.5555 -9.0576 0.3126

JOB |

Energies

Energy Value Units
SCF Done: -1426.38729310 Eh
Zero-point correction 0.294183 Eh
Thermal correction to Energy 0.316108 Eh
Thermal correction to Enthalpy 0.317052 Eh
Thermal correction to Gibbs Free Energy 0.238635 Eh
Sum of electronic and zero-point Energies -1426.093110 Eh
Sum of electronic and thermal Energies -1426.071185 Eh
Sum of electronic and thermal Enthalpies -1426.070241 Eh
Sum of electronic and thermal Free Energies -1426.148658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7397 6.4745 -1.1934 6.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7469 -149.0629 -138.5901 5.4294 -7.8032 -1.6328

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