GENERAL INFO

Title: 000015236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1107.40084891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8477 -1.3702 -1.1661 2.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6568 -106.3307 -123.2955 6.0132 -1.1050 1.7587

JOB |

Energies

Energy Value Units
SCF Done: -1107.40083647 Eh
Zero-point correction 0.248011 Eh
Thermal correction to Energy 0.262888 Eh
Thermal correction to Enthalpy 0.263833 Eh
Thermal correction to Gibbs Free Energy 0.206014 Eh
Sum of electronic and zero-point Energies -1107.152826 Eh
Sum of electronic and thermal Energies -1107.137948 Eh
Sum of electronic and thermal Enthalpies -1107.137004 Eh
Sum of electronic and thermal Free Energies -1107.194823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8006 1.4214 1.1781 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6649 -106.4631 -123.1558 -6.1421 1.0370 1.7841

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