GENERAL INFO

Title: 000285253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO3S
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: -1254.31415485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 1.5736 -3.5360 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8901 -120.8316 -122.7109 -7.7800 6.3249 -0.7985

JOB |

Energies

Energy Value Units
SCF Done: -1254.31414407 Eh
Zero-point correction 0.201879 Eh
Thermal correction to Energy 0.218297 Eh
Thermal correction to Enthalpy 0.219241 Eh
Thermal correction to Gibbs Free Energy 0.155352 Eh
Sum of electronic and zero-point Energies -1254.112265 Eh
Sum of electronic and thermal Energies -1254.095847 Eh
Sum of electronic and thermal Enthalpies -1254.094903 Eh
Sum of electronic and thermal Free Energies -1254.158792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 3.7848 0.8086 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0616 -121.8761 -122.5388 10.3648 -1.9619 -1.4427

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