GENERAL INFO

Title: 000186722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -816.556038076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4131 0.3678 0.0051 5.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0468 -67.8120 -73.8038 -1.4592 -0.0190 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -816.556014582 Eh
Zero-point correction 0.141963 Eh
Thermal correction to Energy 0.151995 Eh
Thermal correction to Enthalpy 0.152939 Eh
Thermal correction to Gibbs Free Energy 0.106684 Eh
Sum of electronic and zero-point Energies -816.414052 Eh
Sum of electronic and thermal Energies -816.404020 Eh
Sum of electronic and thermal Enthalpies -816.403075 Eh
Sum of electronic and thermal Free Energies -816.449330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3293 -1.0166 0.0061 5.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8984 -68.5653 -73.8036 -2.9828 0.0189 0.0045

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