GENERAL INFO

Title: 000289346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183468
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: -1233.54186986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5398 0.5347 4.8954 6.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7272 -132.0801 -117.4931 -18.8023 -3.6355 -2.1681

JOB |

Energies

Energy Value Units
SCF Done: -1233.54188413 Eh
Zero-point correction 0.216828 Eh
Thermal correction to Energy 0.235870 Eh
Thermal correction to Enthalpy 0.236815 Eh
Thermal correction to Gibbs Free Energy 0.167018 Eh
Sum of electronic and zero-point Energies -1233.325056 Eh
Sum of electronic and thermal Energies -1233.306014 Eh
Sum of electronic and thermal Enthalpies -1233.305070 Eh
Sum of electronic and thermal Free Energies -1233.374866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6231 -1.6490 -4.5746 6.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8831 -124.7994 -117.2681 28.2163 -0.4751 -3.1718

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