GENERAL INFO

Title: 000265904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2S
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: -1024.60159309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9836 -2.1047 -2.8992 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0875 -94.6143 -95.1464 1.1070 1.9020 5.3064

JOB |

Energies

Energy Value Units
SCF Done: -1024.60170368 Eh
Zero-point correction 0.215696 Eh
Thermal correction to Energy 0.229421 Eh
Thermal correction to Enthalpy 0.230365 Eh
Thermal correction to Gibbs Free Energy 0.175659 Eh
Sum of electronic and zero-point Energies -1024.386008 Eh
Sum of electronic and thermal Energies -1024.372283 Eh
Sum of electronic and thermal Enthalpies -1024.371339 Eh
Sum of electronic and thermal Free Energies -1024.426045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1787 0.9526 1.8359 4.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5253 -93.6146 -96.4456 2.1929 -3.3309 -4.2835

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