GENERAL INFO

Title: 000284327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S
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: -1235.85164523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6426 6.6713 -1.4748 6.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4976 -120.7603 -122.7603 -0.0029 -4.4116 -3.4092

JOB |

Energies

Energy Value Units
SCF Done: -1235.85162872 Eh
Zero-point correction 0.259535 Eh
Thermal correction to Energy 0.279685 Eh
Thermal correction to Enthalpy 0.280630 Eh
Thermal correction to Gibbs Free Energy 0.207651 Eh
Sum of electronic and zero-point Energies -1235.592094 Eh
Sum of electronic and thermal Energies -1235.571943 Eh
Sum of electronic and thermal Enthalpies -1235.570999 Eh
Sum of electronic and thermal Free Energies -1235.643977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 -6.3513 -2.5963 6.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4417 -123.0335 -121.7061 1.1716 2.5813 3.7093

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