GENERAL INFO

Title: 000233071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO3S
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: -1062.86428870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4712 -0.5943 1.1869 5.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4005 -96.8151 -97.6705 0.8158 0.6524 0.4037

JOB |

Energies

Energy Value Units
SCF Done: -1062.86428296 Eh
Zero-point correction 0.151293 Eh
Thermal correction to Energy 0.164160 Eh
Thermal correction to Enthalpy 0.165104 Eh
Thermal correction to Gibbs Free Energy 0.110669 Eh
Sum of electronic and zero-point Energies -1062.712990 Eh
Sum of electronic and thermal Energies -1062.700123 Eh
Sum of electronic and thermal Enthalpies -1062.699179 Eh
Sum of electronic and thermal Free Energies -1062.753614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6206 0.3269 -0.0268 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7856 -96.9291 -96.8982 2.6508 0.2416 -0.2927

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