GENERAL INFO

Title: 000234983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O3S
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: -1363.66245253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6260 -1.7406 -1.5913 2.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7440 -114.8278 -132.3997 -9.0409 3.8543 0.9430

JOB |

Energies

Energy Value Units
SCF Done: -1363.66247487 Eh
Zero-point correction 0.295502 Eh
Thermal correction to Energy 0.316573 Eh
Thermal correction to Enthalpy 0.317517 Eh
Thermal correction to Gibbs Free Energy 0.243343 Eh
Sum of electronic and zero-point Energies -1363.366973 Eh
Sum of electronic and thermal Energies -1363.345902 Eh
Sum of electronic and thermal Enthalpies -1363.344957 Eh
Sum of electronic and thermal Free Energies -1363.419132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6352 -1.9002 -1.3869 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6853 -115.9994 -133.7179 -8.3288 5.7649 -1.4046

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