GENERAL INFO

Title: 000134086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 2 O 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1233.55350058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8915 -2.4437 0.0798 9.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8336 -85.0474 -121.7991 11.6794 0.0702 -0.4118

JOB |

Energies

Energy Value Units
SCF Done: -1233.55342340 Eh
Zero-point correction 0.206330 Eh
Thermal correction to Energy 0.221114 Eh
Thermal correction to Enthalpy 0.222058 Eh
Thermal correction to Gibbs Free Energy 0.163789 Eh
Sum of electronic and zero-point Energies -1233.347094 Eh
Sum of electronic and thermal Energies -1233.332309 Eh
Sum of electronic and thermal Enthalpies -1233.331365 Eh
Sum of electronic and thermal Free Energies -1233.389635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4519 1.5145 0.0672 8.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2130 -84.0182 -121.8037 -12.1630 0.1123 -0.0650

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