GENERAL INFO

Title: 000072079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -855.818101764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 -3.8858 0.0106 3.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9010 -76.9271 -82.8212 5.3601 -0.0748 -0.1108

JOB |

Energies

Energy Value Units
SCF Done: -855.818131413 Eh
Zero-point correction 0.171373 Eh
Thermal correction to Energy 0.181949 Eh
Thermal correction to Enthalpy 0.182893 Eh
Thermal correction to Gibbs Free Energy 0.134965 Eh
Sum of electronic and zero-point Energies -855.646759 Eh
Sum of electronic and thermal Energies -855.636183 Eh
Sum of electronic and thermal Enthalpies -855.635238 Eh
Sum of electronic and thermal Free Energies -855.683167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 -3.8782 -0.0050 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1871 -76.3077 -82.8220 -3.9094 -0.0725 0.0988

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