GENERAL INFO

Title: 000272203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2S
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: -1218.27243456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0812 -7.5712 -0.0077 7.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6778 -119.9203 -138.4564 -11.4976 -0.0167 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1218.27243314 Eh
Zero-point correction 0.227179 Eh
Thermal correction to Energy 0.242071 Eh
Thermal correction to Enthalpy 0.243016 Eh
Thermal correction to Gibbs Free Energy 0.185789 Eh
Sum of electronic and zero-point Energies -1218.045254 Eh
Sum of electronic and thermal Energies -1218.030362 Eh
Sum of electronic and thermal Enthalpies -1218.029418 Eh
Sum of electronic and thermal Free Energies -1218.086644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 -7.5398 -0.0077 7.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0080 -117.1128 -138.4564 -11.1671 -0.0162 -0.0236

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