GENERAL INFO

Title: 000117079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.030770452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2215 0.5406 -0.1779 0.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6586 -97.9295 -100.3811 1.7293 -1.4822 -6.1621

JOB |

Energies

Energy Value Units
SCF Done: -992.030715808 Eh
Zero-point correction 0.206755 Eh
Thermal correction to Energy 0.219962 Eh
Thermal correction to Enthalpy 0.220906 Eh
Thermal correction to Gibbs Free Energy 0.166169 Eh
Sum of electronic and zero-point Energies -991.823960 Eh
Sum of electronic and thermal Energies -991.810754 Eh
Sum of electronic and thermal Enthalpies -991.809810 Eh
Sum of electronic and thermal Free Energies -991.864547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 0.5561 -0.1014 0.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9025 -93.3131 -105.0004 -2.6745 -0.2623 2.2896

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