GENERAL INFO

Title: 000213006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125069
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: -1236.13574020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5008 -2.4379 -0.4616 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5440 -117.0100 -111.8150 2.2794 -8.7856 13.2131

JOB |

Energies

Energy Value Units
SCF Done: -1236.13571725 Eh
Zero-point correction 0.266431 Eh
Thermal correction to Energy 0.285824 Eh
Thermal correction to Enthalpy 0.286768 Eh
Thermal correction to Gibbs Free Energy 0.216841 Eh
Sum of electronic and zero-point Energies -1235.869287 Eh
Sum of electronic and thermal Energies -1235.849893 Eh
Sum of electronic and thermal Enthalpies -1235.848949 Eh
Sum of electronic and thermal Free Energies -1235.918876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2792 3.1089 -1.0548 3.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8149 -113.7244 -111.2708 10.5369 10.6419 -9.5754

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