GENERAL INFO

Title: 000291272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O2S
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: -1288.39512643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5634 -1.9664 4.3414 5.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0813 -115.0039 -132.9182 0.1289 -14.6764 -0.5732

JOB |

Energies

Energy Value Units
SCF Done: -1288.39503188 Eh
Zero-point correction 0.287969 Eh
Thermal correction to Energy 0.308087 Eh
Thermal correction to Enthalpy 0.309031 Eh
Thermal correction to Gibbs Free Energy 0.239298 Eh
Sum of electronic and zero-point Energies -1288.107062 Eh
Sum of electronic and thermal Energies -1288.086945 Eh
Sum of electronic and thermal Enthalpies -1288.086001 Eh
Sum of electronic and thermal Free Energies -1288.155734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 1.6246 4.9155 5.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5730 -115.2299 -135.1076 -3.0391 11.1648 1.7847

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