GENERAL INFO

Title: 000170019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -1233.53828512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6269 1.9141 1.1691 8.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1153 -118.5142 -115.9266 5.8133 -11.9975 1.6530

JOB |

Energies

Energy Value Units
SCF Done: -1233.53827638 Eh
Zero-point correction 0.216653 Eh
Thermal correction to Energy 0.234922 Eh
Thermal correction to Enthalpy 0.235866 Eh
Thermal correction to Gibbs Free Energy 0.169387 Eh
Sum of electronic and zero-point Energies -1233.321623 Eh
Sum of electronic and thermal Energies -1233.303354 Eh
Sum of electronic and thermal Enthalpies -1233.302410 Eh
Sum of electronic and thermal Free Energies -1233.368889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5470 2.1032 1.4058 8.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6891 -118.5744 -115.9554 7.2478 -11.0506 1.0373

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