GENERAL INFO

Title: 000295697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2S
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: -1062.61985522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3998 -3.2295 0.0988 3.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8319 -99.0188 -96.7440 -13.6739 -0.6053 0.3679

JOB |

Energies

Energy Value Units
SCF Done: -1062.61985963 Eh
Zero-point correction 0.216437 Eh
Thermal correction to Energy 0.232986 Eh
Thermal correction to Enthalpy 0.233930 Eh
Thermal correction to Gibbs Free Energy 0.171023 Eh
Sum of electronic and zero-point Energies -1062.403423 Eh
Sum of electronic and thermal Energies -1062.386874 Eh
Sum of electronic and thermal Enthalpies -1062.385930 Eh
Sum of electronic and thermal Free Energies -1062.448836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4647 3.2022 0.0134 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7198 -98.0489 -96.7648 13.3269 0.0610 -0.0014

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