GENERAL INFO

Title: 000211386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3S
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: -1160.81435326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4866 -4.1684 3.2902 5.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4259 -114.8101 -109.0944 -17.1676 -3.5998 7.3378

JOB |

Energies

Energy Value Units
SCF Done: -1160.81433666 Eh
Zero-point correction 0.257840 Eh
Thermal correction to Energy 0.277315 Eh
Thermal correction to Enthalpy 0.278260 Eh
Thermal correction to Gibbs Free Energy 0.206645 Eh
Sum of electronic and zero-point Energies -1160.556497 Eh
Sum of electronic and thermal Energies -1160.537021 Eh
Sum of electronic and thermal Enthalpies -1160.536077 Eh
Sum of electronic and thermal Free Energies -1160.607691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8338 3.5789 -3.6795 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4136 -110.3765 -111.3979 18.8768 -0.3330 6.8005

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