GENERAL INFO

Title: 000269101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3S
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: -1217.31830738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6147 2.2127 4.2361 8.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0483 -121.8976 -120.8408 19.2619 -21.5756 4.6502

JOB |

Energies

Energy Value Units
SCF Done: -1217.31829876 Eh
Zero-point correction 0.216902 Eh
Thermal correction to Energy 0.234061 Eh
Thermal correction to Enthalpy 0.235005 Eh
Thermal correction to Gibbs Free Energy 0.171983 Eh
Sum of electronic and zero-point Energies -1217.101397 Eh
Sum of electronic and thermal Energies -1217.084238 Eh
Sum of electronic and thermal Enthalpies -1217.083294 Eh
Sum of electronic and thermal Free Energies -1217.146315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5123 -2.4077 4.2883 8.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5246 -121.1659 -121.2811 20.0712 20.1856 -3.7468

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