GENERAL INFO

Title: 000234563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4S
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: -1233.78497929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5354 -3.4264 0.7605 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0055 -106.1500 -117.7714 -19.7043 6.3467 8.3883

JOB |

Energies

Energy Value Units
SCF Done: -1233.78496898 Eh
Zero-point correction 0.222435 Eh
Thermal correction to Energy 0.240282 Eh
Thermal correction to Enthalpy 0.241227 Eh
Thermal correction to Gibbs Free Energy 0.172870 Eh
Sum of electronic and zero-point Energies -1233.562534 Eh
Sum of electronic and thermal Energies -1233.544686 Eh
Sum of electronic and thermal Enthalpies -1233.543742 Eh
Sum of electronic and thermal Free Energies -1233.612099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2736 3.7253 0.4706 4.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0855 -110.6829 -110.1927 22.2857 -0.4716 8.9647

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