GENERAL INFO

Title: 000068818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -987.202616570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0178 -0.5117 -2.0288 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2837 -93.7864 -89.8470 -6.9252 3.0874 -8.3062

JOB |

Energies

Energy Value Units
SCF Done: -987.202589168 Eh
Zero-point correction 0.201067 Eh
Thermal correction to Energy 0.214193 Eh
Thermal correction to Enthalpy 0.215137 Eh
Thermal correction to Gibbs Free Energy 0.159181 Eh
Sum of electronic and zero-point Energies -987.001522 Eh
Sum of electronic and thermal Energies -986.988396 Eh
Sum of electronic and thermal Enthalpies -986.987452 Eh
Sum of electronic and thermal Free Energies -987.043408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1606 1.0448 1.6399 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3995 -80.5008 -100.4735 7.7321 -4.1131 -1.7822

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