GENERAL INFO

Title: 000237475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O5S
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: -1270.52979916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9494 -1.2026 -4.3306 4.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2135 -110.4123 -111.6203 14.0755 2.4375 8.4929

JOB |

Energies

Energy Value Units
SCF Done: -1270.52968963 Eh
Zero-point correction 0.217738 Eh
Thermal correction to Energy 0.233981 Eh
Thermal correction to Enthalpy 0.234925 Eh
Thermal correction to Gibbs Free Energy 0.172806 Eh
Sum of electronic and zero-point Energies -1270.311952 Eh
Sum of electronic and thermal Energies -1270.295709 Eh
Sum of electronic and thermal Enthalpies -1270.294764 Eh
Sum of electronic and thermal Free Energies -1270.356883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 3.2139 -3.2366 4.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4401 -108.2856 -118.7985 18.0882 3.7936 -5.0909

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