GENERAL INFO

Title: 000246687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO3S
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: -1100.79000582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 4.1174 3.8703 5.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2017 -103.0236 -104.9839 -7.5386 4.7784 2.2448

JOB |

Energies

Energy Value Units
SCF Done: -1100.78998659 Eh
Zero-point correction 0.154951 Eh
Thermal correction to Energy 0.168503 Eh
Thermal correction to Enthalpy 0.169447 Eh
Thermal correction to Gibbs Free Energy 0.112556 Eh
Sum of electronic and zero-point Energies -1100.635036 Eh
Sum of electronic and thermal Energies -1100.621484 Eh
Sum of electronic and thermal Enthalpies -1100.620540 Eh
Sum of electronic and thermal Free Energies -1100.677430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7568 -1.7285 5.2370 5.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0631 -106.0290 -102.2955 -8.5864 -1.4602 -1.0548

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