GENERAL INFO

Title: 000285175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5S
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: -1309.92383045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 -4.0219 3.7694 5.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4876 -129.1767 -118.8438 -23.8733 -11.1189 3.7365

JOB |

Energies

Energy Value Units
SCF Done: -1309.92381698 Eh
Zero-point correction 0.243203 Eh
Thermal correction to Energy 0.263119 Eh
Thermal correction to Enthalpy 0.264064 Eh
Thermal correction to Gibbs Free Energy 0.192032 Eh
Sum of electronic and zero-point Energies -1309.680614 Eh
Sum of electronic and thermal Energies -1309.660698 Eh
Sum of electronic and thermal Enthalpies -1309.659753 Eh
Sum of electronic and thermal Free Energies -1309.731785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 -3.4414 -4.3049 5.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3142 -127.7010 -120.3028 25.0772 -7.7240 -5.0456

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