GENERAL INFO

Title: 000140001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74042
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: -992.028833528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0708 0.0383 0.0519 0.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2815 -95.7597 -103.1475 0.1845 0.1502 6.7058

JOB |

Energies

Energy Value Units
SCF Done: -992.028819861 Eh
Zero-point correction 0.206892 Eh
Thermal correction to Energy 0.219887 Eh
Thermal correction to Enthalpy 0.220831 Eh
Thermal correction to Gibbs Free Energy 0.165642 Eh
Sum of electronic and zero-point Energies -991.821928 Eh
Sum of electronic and thermal Energies -991.808933 Eh
Sum of electronic and thermal Enthalpies -991.807989 Eh
Sum of electronic and thermal Free Energies -991.863177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 -0.0615 0.0247 0.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2722 -91.8214 -107.1108 -0.0949 -0.0408 0.1543

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