GENERAL INFO

Title: 000221209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129827
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: -1158.48934654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5909 1.3696 0.0052 7.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8678 -105.2273 -106.7206 1.0424 -0.0163 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1158.48935104 Eh
Zero-point correction 0.216326 Eh
Thermal correction to Energy 0.231847 Eh
Thermal correction to Enthalpy 0.232791 Eh
Thermal correction to Gibbs Free Energy 0.171374 Eh
Sum of electronic and zero-point Energies -1158.273026 Eh
Sum of electronic and thermal Energies -1158.257504 Eh
Sum of electronic and thermal Enthalpies -1158.256560 Eh
Sum of electronic and thermal Free Energies -1158.317977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6028 -1.3015 0.0021 7.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5011 -104.9459 -106.7205 1.8816 0.0067 0.0018

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