GENERAL INFO

Title: 000227705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4S
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: -1272.81411505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8612 -0.3666 -3.8599 4.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7505 -131.8461 -130.2540 1.3146 2.2249 -2.5016

JOB |

Energies

Energy Value Units
SCF Done: -1272.81408800 Eh
Zero-point correction 0.246336 Eh
Thermal correction to Energy 0.265913 Eh
Thermal correction to Enthalpy 0.266857 Eh
Thermal correction to Gibbs Free Energy 0.196307 Eh
Sum of electronic and zero-point Energies -1272.567752 Eh
Sum of electronic and thermal Energies -1272.548175 Eh
Sum of electronic and thermal Enthalpies -1272.547231 Eh
Sum of electronic and thermal Free Energies -1272.617781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1105 0.7188 3.6091 4.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1932 -129.9161 -131.1614 0.2592 5.0963 3.4860

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