GENERAL INFO

Title: 000234106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138244
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: -1137.36672652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -8.4660 1.9614 8.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0025 -119.6395 -101.3717 2.1985 8.5460 -1.5723

JOB |

Energies

Energy Value Units
SCF Done: -1137.36675284 Eh
Zero-point correction 0.206468 Eh
Thermal correction to Energy 0.222522 Eh
Thermal correction to Enthalpy 0.223466 Eh
Thermal correction to Gibbs Free Energy 0.162022 Eh
Sum of electronic and zero-point Energies -1137.160285 Eh
Sum of electronic and thermal Energies -1137.144231 Eh
Sum of electronic and thermal Enthalpies -1137.143287 Eh
Sum of electronic and thermal Free Energies -1137.204731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2453 -8.3238 2.5352 8.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8717 -118.4887 -101.4822 3.1354 7.9109 -0.4337

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