GENERAL INFO

Title: 000215200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3S
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: -1102.07680750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4143 1.1220 -1.6478 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0357 -91.4394 -102.8657 -2.6167 -7.8426 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1102.07677312 Eh
Zero-point correction 0.177992 Eh
Thermal correction to Energy 0.192402 Eh
Thermal correction to Enthalpy 0.193346 Eh
Thermal correction to Gibbs Free Energy 0.135437 Eh
Sum of electronic and zero-point Energies -1101.898781 Eh
Sum of electronic and thermal Energies -1101.884371 Eh
Sum of electronic and thermal Enthalpies -1101.883427 Eh
Sum of electronic and thermal Free Energies -1101.941336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4451 1.2250 1.5643 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3353 -92.0009 -103.6817 1.3503 -7.6887 -0.6104

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