GENERAL INFO

Title: 000168930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102976
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: -855.800739355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2555 4.1780 -0.0229 5.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7150 -80.5786 -82.8531 0.9303 0.0511 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -855.800708436 Eh
Zero-point correction 0.170869 Eh
Thermal correction to Energy 0.181385 Eh
Thermal correction to Enthalpy 0.182330 Eh
Thermal correction to Gibbs Free Energy 0.134543 Eh
Sum of electronic and zero-point Energies -855.629839 Eh
Sum of electronic and thermal Energies -855.619323 Eh
Sum of electronic and thermal Enthalpies -855.618379 Eh
Sum of electronic and thermal Free Energies -855.666166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1351 -4.2973 -0.0212 5.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6898 -79.4540 -82.8526 0.8214 -0.0530 0.0357

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