GENERAL INFO

Title: 000281314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175941
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: -1137.51946017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4855 3.5716 -0.0010 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2267 -113.3473 -99.4594 1.6824 -0.0095 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1137.51946129 Eh
Zero-point correction 0.207338 Eh
Thermal correction to Energy 0.223287 Eh
Thermal correction to Enthalpy 0.224231 Eh
Thermal correction to Gibbs Free Energy 0.160163 Eh
Sum of electronic and zero-point Energies -1137.312123 Eh
Sum of electronic and thermal Energies -1137.296174 Eh
Sum of electronic and thermal Enthalpies -1137.295230 Eh
Sum of electronic and thermal Free Energies -1137.359299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4725 -3.5806 -0.0028 4.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8114 -113.0316 -99.4594 1.2550 0.0105 -0.0055

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