GENERAL INFO

Title: 000268900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3S
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: -1158.61587513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 -1.5604 -0.6135 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6907 -109.7561 -111.7602 -8.5129 1.5144 -0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1158.61580173 Eh
Zero-point correction 0.218418 Eh
Thermal correction to Energy 0.234403 Eh
Thermal correction to Enthalpy 0.235348 Eh
Thermal correction to Gibbs Free Energy 0.173703 Eh
Sum of electronic and zero-point Energies -1158.397384 Eh
Sum of electronic and thermal Energies -1158.381398 Eh
Sum of electronic and thermal Enthalpies -1158.380454 Eh
Sum of electronic and thermal Free Energies -1158.442099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2664 -1.1935 0.6358 1.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8979 -113.3992 -111.4192 7.4162 1.3288 1.6467

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