GENERAL INFO

Title: 000104143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1350.08230543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4401 -4.0240 6.9036 9.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3221 -122.1922 -126.3309 -2.7916 -4.5362 20.5165

JOB |

Energies

Energy Value Units
SCF Done: -1350.08214823 Eh
Zero-point correction 0.280321 Eh
Thermal correction to Energy 0.301895 Eh
Thermal correction to Enthalpy 0.302839 Eh
Thermal correction to Gibbs Free Energy 0.228568 Eh
Sum of electronic and zero-point Energies -1349.801828 Eh
Sum of electronic and thermal Energies -1349.780253 Eh
Sum of electronic and thermal Enthalpies -1349.779309 Eh
Sum of electronic and thermal Free Energies -1349.853580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6502 -1.3059 -7.7349 9.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1208 -112.7922 -134.6983 2.3501 0.0124 -18.6151

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