GENERAL INFO

Title: 000292784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO2S
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: -1103.08800941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9547 -4.0511 0.0020 5.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8966 -97.3458 -111.5182 5.9002 0.0041 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1103.08800177 Eh
Zero-point correction 0.188361 Eh
Thermal correction to Energy 0.201151 Eh
Thermal correction to Enthalpy 0.202095 Eh
Thermal correction to Gibbs Free Energy 0.149110 Eh
Sum of electronic and zero-point Energies -1102.899641 Eh
Sum of electronic and thermal Energies -1102.886851 Eh
Sum of electronic and thermal Enthalpies -1102.885907 Eh
Sum of electronic and thermal Free Energies -1102.938892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9100 4.0833 0.0007 5.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6144 -96.5702 -111.5182 5.4202 -0.0053 -0.0029

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