GENERAL INFO

Title: 000257479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4S
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: -1216.32302653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3436 1.5893 7.1765 8.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9045 -94.6509 -127.6043 0.6918 -10.5139 4.7724

JOB |

Energies

Energy Value Units
SCF Done: -1216.32299495 Eh
Zero-point correction 0.208293 Eh
Thermal correction to Energy 0.225589 Eh
Thermal correction to Enthalpy 0.226533 Eh
Thermal correction to Gibbs Free Energy 0.163130 Eh
Sum of electronic and zero-point Energies -1216.114702 Eh
Sum of electronic and thermal Energies -1216.097406 Eh
Sum of electronic and thermal Enthalpies -1216.096461 Eh
Sum of electronic and thermal Free Energies -1216.159865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4554 4.8612 -5.4449 8.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6965 -98.3486 -122.8394 4.4519 -9.5591 11.4735

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