GENERAL INFO

Title: 000257489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4S
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: -1254.40875448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2310 7.5881 -1.2477 8.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5829 -130.3099 -111.5481 22.2599 9.9544 -3.3837

JOB |

Energies

Energy Value Units
SCF Done: -1254.40875598 Eh
Zero-point correction 0.215348 Eh
Thermal correction to Energy 0.232963 Eh
Thermal correction to Enthalpy 0.233907 Eh
Thermal correction to Gibbs Free Energy 0.168233 Eh
Sum of electronic and zero-point Energies -1254.193408 Eh
Sum of electronic and thermal Energies -1254.175793 Eh
Sum of electronic and thermal Enthalpies -1254.174849 Eh
Sum of electronic and thermal Free Energies -1254.240523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1575 -7.6222 1.2283 8.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0742 -128.5030 -111.7685 -22.5141 -10.0143 -3.5904

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