GENERAL INFO

Title: 000193041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1275.19231771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6165 -5.9790 0.1641 6.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5771 -135.6543 -117.8911 -12.4102 -14.1779 7.3178

JOB |

Energies

Energy Value Units
SCF Done: -1275.19230877 Eh
Zero-point correction 0.290338 Eh
Thermal correction to Energy 0.311827 Eh
Thermal correction to Enthalpy 0.312771 Eh
Thermal correction to Gibbs Free Energy 0.237064 Eh
Sum of electronic and zero-point Energies -1274.901971 Eh
Sum of electronic and thermal Energies -1274.880482 Eh
Sum of electronic and thermal Enthalpies -1274.879538 Eh
Sum of electronic and thermal Free Energies -1274.955245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1163 5.7546 0.8933 6.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9594 -130.4390 -122.5079 -17.9910 8.7189 -9.2049

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