GENERAL INFO

Title: 000133501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 5 S 1
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: -1308.67386549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1875 -0.6176 -1.7644 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6367 -129.0481 -121.3120 3.4107 -4.9953 -2.7019

JOB |

Energies

Energy Value Units
SCF Done: -1308.67381869 Eh
Zero-point correction 0.221097 Eh
Thermal correction to Energy 0.240669 Eh
Thermal correction to Enthalpy 0.241613 Eh
Thermal correction to Gibbs Free Energy 0.166899 Eh
Sum of electronic and zero-point Energies -1308.452722 Eh
Sum of electronic and thermal Energies -1308.433149 Eh
Sum of electronic and thermal Enthalpies -1308.432205 Eh
Sum of electronic and thermal Free Energies -1308.506920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4853 -0.8522 0.8833 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1907 -129.4894 -117.5291 -2.8221 -6.1841 2.4873

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