GENERAL INFO

Title: 000183091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1234.71606124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9253 -8.5278 -5.0940 9.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7807 -120.5126 -120.6947 2.3628 -12.8618 -10.7392

JOB |

Energies

Energy Value Units
SCF Done: -1234.71603221 Eh
Zero-point correction 0.240570 Eh
Thermal correction to Energy 0.258960 Eh
Thermal correction to Enthalpy 0.259904 Eh
Thermal correction to Gibbs Free Energy 0.192428 Eh
Sum of electronic and zero-point Energies -1234.475462 Eh
Sum of electronic and thermal Energies -1234.457072 Eh
Sum of electronic and thermal Enthalpies -1234.456128 Eh
Sum of electronic and thermal Free Energies -1234.523605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9062 8.7561 -2.7555 9.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9650 -119.9540 -118.0475 -6.9372 14.6912 1.5340

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