GENERAL INFO

Title: 000245185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O7S
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: -1537.44734655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4644 0.1093 -6.1763 6.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9530 -126.1094 -139.3663 7.7714 -10.6178 4.5883

JOB |

Energies

Energy Value Units
SCF Done: -1537.44741161 Eh
Zero-point correction 0.284112 Eh
Thermal correction to Energy 0.309082 Eh
Thermal correction to Enthalpy 0.310027 Eh
Thermal correction to Gibbs Free Energy 0.224014 Eh
Sum of electronic and zero-point Energies -1537.163300 Eh
Sum of electronic and thermal Energies -1537.138329 Eh
Sum of electronic and thermal Enthalpies -1537.137385 Eh
Sum of electronic and thermal Free Energies -1537.223398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3241 0.5160 6.1877 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8919 -125.3264 -140.4700 -5.9935 13.6957 2.8483

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