GENERAL INFO

Title: 000243147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4S
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: -1101.03547063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8696 -1.7568 -0.1737 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4624 -99.8842 -88.0752 -19.5055 -3.4649 -0.5918

JOB |

Energies

Energy Value Units
SCF Done: -1101.03546117 Eh
Zero-point correction 0.168842 Eh
Thermal correction to Energy 0.183205 Eh
Thermal correction to Enthalpy 0.184150 Eh
Thermal correction to Gibbs Free Energy 0.124169 Eh
Sum of electronic and zero-point Energies -1100.866619 Eh
Sum of electronic and thermal Energies -1100.852256 Eh
Sum of electronic and thermal Enthalpies -1100.851312 Eh
Sum of electronic and thermal Free Energies -1100.911292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8583 1.5334 0.9343 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9651 -95.8009 -91.7108 -17.5339 -8.7918 -5.3387

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