GENERAL INFO

Title: 000290160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182803
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: -1218.43614730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3542 -1.2970 -0.3543 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8870 -130.7148 -121.2001 4.0556 -0.5728 2.8152

JOB |

Energies

Energy Value Units
SCF Done: -1218.43616400 Eh
Zero-point correction 0.226479 Eh
Thermal correction to Energy 0.242931 Eh
Thermal correction to Enthalpy 0.243875 Eh
Thermal correction to Gibbs Free Energy 0.180417 Eh
Sum of electronic and zero-point Energies -1218.209685 Eh
Sum of electronic and thermal Energies -1218.193233 Eh
Sum of electronic and thermal Enthalpies -1218.192289 Eh
Sum of electronic and thermal Free Energies -1218.255747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3642 -1.3098 0.2147 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9054 -126.7879 -124.6814 3.4198 -1.5181 5.3914

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