GENERAL INFO

Title: 000289927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO2S
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: -1025.57433337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3890 -4.9592 -0.0003 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4963 -106.7563 -104.9104 1.5878 -0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1025.57433334 Eh
Zero-point correction 0.151922 Eh
Thermal correction to Energy 0.163855 Eh
Thermal correction to Enthalpy 0.164799 Eh
Thermal correction to Gibbs Free Energy 0.113592 Eh
Sum of electronic and zero-point Energies -1025.422411 Eh
Sum of electronic and thermal Energies -1025.410479 Eh
Sum of electronic and thermal Enthalpies -1025.409534 Eh
Sum of electronic and thermal Free Energies -1025.460741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 -4.9592 0.0003 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4970 -104.4552 -104.9104 -1.5010 -0.0010 -0.0006

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