GENERAL INFO

Title: 000240736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2S
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: -1137.41207986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7902 -7.7269 0.0992 7.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1417 -98.0666 -107.3912 -22.0049 2.4592 2.9896

JOB |

Energies

Energy Value Units
SCF Done: -1137.41200977 Eh
Zero-point correction 0.206270 Eh
Thermal correction to Energy 0.222224 Eh
Thermal correction to Enthalpy 0.223168 Eh
Thermal correction to Gibbs Free Energy 0.159669 Eh
Sum of electronic and zero-point Energies -1137.205740 Eh
Sum of electronic and thermal Energies -1137.189786 Eh
Sum of electronic and thermal Enthalpies -1137.188842 Eh
Sum of electronic and thermal Free Energies -1137.252341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 -7.8695 0.4564 7.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1556 -105.6842 -106.9305 22.4745 0.4335 -3.4278

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