GENERAL INFO

Title: 000150879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1274.18047798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1488 -1.9378 -1.3981 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3555 -113.0728 -130.6648 -0.2323 13.7133 -3.5069

JOB |

Energies

Energy Value Units
SCF Done: -1274.18050626 Eh
Zero-point correction 0.268977 Eh
Thermal correction to Energy 0.289105 Eh
Thermal correction to Enthalpy 0.290049 Eh
Thermal correction to Gibbs Free Energy 0.217234 Eh
Sum of electronic and zero-point Energies -1273.911529 Eh
Sum of electronic and thermal Energies -1273.891401 Eh
Sum of electronic and thermal Enthalpies -1273.890457 Eh
Sum of electronic and thermal Free Energies -1273.963272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 -2.5489 0.1931 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4043 -122.4792 -117.5647 7.7611 13.6404 -9.1182

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