GENERAL INFO

Title: 000257641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3S
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: -1063.94032279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3888 0.8412 -1.3104 8.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6162 -91.2602 -96.3161 -3.5743 5.8444 -1.4524

JOB |

Energies

Energy Value Units
SCF Done: -1063.94034275 Eh
Zero-point correction 0.169760 Eh
Thermal correction to Energy 0.184594 Eh
Thermal correction to Enthalpy 0.185538 Eh
Thermal correction to Gibbs Free Energy 0.125367 Eh
Sum of electronic and zero-point Energies -1063.770583 Eh
Sum of electronic and thermal Energies -1063.755749 Eh
Sum of electronic and thermal Enthalpies -1063.754805 Eh
Sum of electronic and thermal Free Energies -1063.814976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3544 1.6552 -0.5148 8.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9458 -92.4028 -95.7025 -7.2951 2.3985 2.4077

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