GENERAL INFO

Title: 000289425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O5S
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: -1384.75849846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7854 -3.6427 1.1724 6.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4839 -123.5013 -140.3522 -29.3328 22.4883 1.1012

JOB |

Energies

Energy Value Units
SCF Done: -1384.75853359 Eh
Zero-point correction 0.232333 Eh
Thermal correction to Energy 0.252034 Eh
Thermal correction to Enthalpy 0.252978 Eh
Thermal correction to Gibbs Free Energy 0.180969 Eh
Sum of electronic and zero-point Energies -1384.526201 Eh
Sum of electronic and thermal Energies -1384.506499 Eh
Sum of electronic and thermal Enthalpies -1384.505555 Eh
Sum of electronic and thermal Free Energies -1384.577564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8579 -3.4774 -1.3058 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1453 -127.0796 -134.6500 -39.0487 4.0969 4.4884

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