GENERAL INFO

Title: 000251036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3S
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: -987.238564457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -1.6746 -0.3112 1.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7823 -84.2941 -93.7144 8.4156 -7.4453 -3.7774

JOB |

Energies

Energy Value Units
SCF Done: -987.238559537 Eh
Zero-point correction 0.199700 Eh
Thermal correction to Energy 0.213675 Eh
Thermal correction to Enthalpy 0.214619 Eh
Thermal correction to Gibbs Free Energy 0.157185 Eh
Sum of electronic and zero-point Energies -987.038859 Eh
Sum of electronic and thermal Energies -987.024884 Eh
Sum of electronic and thermal Enthalpies -987.023940 Eh
Sum of electronic and thermal Free Energies -987.081375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 1.6670 0.3500 1.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9220 -83.8851 -95.2894 -8.8512 5.2223 -1.9653

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