GENERAL INFO

Title: 000109735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 3 S 2
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: -1573.63527087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2938 1.8732 1.4140 7.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1510 -120.0966 -110.1371 -7.3762 14.7189 2.2760

JOB |

Energies

Energy Value Units
SCF Done: -1573.63525528 Eh
Zero-point correction 0.227058 Eh
Thermal correction to Energy 0.245468 Eh
Thermal correction to Enthalpy 0.246412 Eh
Thermal correction to Gibbs Free Energy 0.178952 Eh
Sum of electronic and zero-point Energies -1573.408198 Eh
Sum of electronic and thermal Energies -1573.389788 Eh
Sum of electronic and thermal Enthalpies -1573.388843 Eh
Sum of electronic and thermal Free Energies -1573.456303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4360 1.5136 -1.0566 7.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3406 -108.4378 -121.7956 10.8906 10.9415 0.5302

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