GENERAL INFO

Title: 000283153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2S
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: -1180.37756812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1623 -1.1865 1.1891 6.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9727 -114.5563 -116.8943 -3.3897 2.3631 -5.6378

JOB |

Energies

Energy Value Units
SCF Done: -1180.37757729 Eh
Zero-point correction 0.218915 Eh
Thermal correction to Energy 0.236318 Eh
Thermal correction to Enthalpy 0.237262 Eh
Thermal correction to Gibbs Free Energy 0.168537 Eh
Sum of electronic and zero-point Energies -1180.158662 Eh
Sum of electronic and thermal Energies -1180.141259 Eh
Sum of electronic and thermal Enthalpies -1180.140315 Eh
Sum of electronic and thermal Free Energies -1180.209041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0758 -1.9710 0.0258 6.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9422 -109.6342 -121.4637 -4.2425 0.0212 0.1954

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