GENERAL INFO

Title: 000299241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO3S
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: -1178.12491920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4274 -1.1122 -1.6621 8.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2287 -111.1538 -106.8597 -2.8292 -2.4541 5.2328

JOB |

Energies

Energy Value Units
SCF Done: -1178.12487696 Eh
Zero-point correction 0.189531 Eh
Thermal correction to Energy 0.204202 Eh
Thermal correction to Enthalpy 0.205146 Eh
Thermal correction to Gibbs Free Energy 0.145008 Eh
Sum of electronic and zero-point Energies -1177.935346 Eh
Sum of electronic and thermal Energies -1177.920675 Eh
Sum of electronic and thermal Enthalpies -1177.919731 Eh
Sum of electronic and thermal Free Energies -1177.979869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4162 -2.0445 0.0629 8.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2518 -103.5296 -114.6590 -3.8682 0.5514 0.5879

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