GENERAL INFO

Title: 000151220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 1 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: -992.384616456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9249 -0.1985 0.4779 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0014 -90.1009 -86.1509 -5.0805 -6.4166 5.2839

JOB |

Energies

Energy Value Units
SCF Done: -992.384641209 Eh
Zero-point correction 0.220739 Eh
Thermal correction to Energy 0.233529 Eh
Thermal correction to Enthalpy 0.234473 Eh
Thermal correction to Gibbs Free Energy 0.179804 Eh
Sum of electronic and zero-point Energies -992.163902 Eh
Sum of electronic and thermal Energies -992.151112 Eh
Sum of electronic and thermal Enthalpies -992.150168 Eh
Sum of electronic and thermal Free Energies -992.204837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5414 -0.3027 -0.0156 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3271 -83.5927 -93.8063 -5.4132 0.0887 0.0331

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