GENERAL INFO

Title: 000146584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 4 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: -1287.55524561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5512 -0.2031 3.6324 5.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4964 -123.5529 -124.2408 -19.4922 -1.6278 7.6440

JOB |

Energies

Energy Value Units
SCF Done: -1287.55520867 Eh
Zero-point correction 0.212190 Eh
Thermal correction to Energy 0.230495 Eh
Thermal correction to Enthalpy 0.231439 Eh
Thermal correction to Gibbs Free Energy 0.162349 Eh
Sum of electronic and zero-point Energies -1287.343019 Eh
Sum of electronic and thermal Energies -1287.324713 Eh
Sum of electronic and thermal Enthalpies -1287.323769 Eh
Sum of electronic and thermal Free Energies -1287.392860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5791 -1.3143 3.3543 5.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5485 -118.9315 -122.5621 -19.9368 -3.7250 8.5786

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