GENERAL INFO

Title: 000006477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3614
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: -1426.27033879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 -7.6851 -0.0016 7.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0378 -163.5234 -138.1555 0.0300 45.3165 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1426.27033636 Eh
Zero-point correction 0.291742 Eh
Thermal correction to Energy 0.313105 Eh
Thermal correction to Enthalpy 0.314049 Eh
Thermal correction to Gibbs Free Energy 0.238181 Eh
Sum of electronic and zero-point Energies -1425.978594 Eh
Sum of electronic and thermal Energies -1425.957231 Eh
Sum of electronic and thermal Enthalpies -1425.956287 Eh
Sum of electronic and thermal Free Energies -1426.032155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0195 -7.6850 -0.0096 7.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3857 -162.4962 -138.8082 -0.1269 45.0508 -0.0572

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