GENERAL INFO

Title: 000032889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -934.328509707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6131 0.5995 0.1454 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2794 -84.4952 -94.0314 2.7222 4.3158 3.2619

JOB |

Energies

Energy Value Units
SCF Done: -934.328533734 Eh
Zero-point correction 0.227628 Eh
Thermal correction to Energy 0.241412 Eh
Thermal correction to Enthalpy 0.242356 Eh
Thermal correction to Gibbs Free Energy 0.186929 Eh
Sum of electronic and zero-point Energies -934.100906 Eh
Sum of electronic and thermal Energies -934.087122 Eh
Sum of electronic and thermal Enthalpies -934.086178 Eh
Sum of electronic and thermal Free Energies -934.141605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 0.6528 0.1233 0.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6212 -84.2267 -94.4382 -4.1658 4.0786 0.7501

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