GENERAL INFO

Title: 000158861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 3 S 1
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: -1022.22098652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3126 -2.7347 -0.0259 5.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7475 -103.2163 -89.8300 5.6332 0.0953 -0.1214

JOB |

Energies

Energy Value Units
SCF Done: -1022.22099794 Eh
Zero-point correction 0.178530 Eh
Thermal correction to Energy 0.192927 Eh
Thermal correction to Enthalpy 0.193871 Eh
Thermal correction to Gibbs Free Energy 0.136311 Eh
Sum of electronic and zero-point Energies -1022.042468 Eh
Sum of electronic and thermal Energies -1022.028071 Eh
Sum of electronic and thermal Enthalpies -1022.027127 Eh
Sum of electronic and thermal Free Energies -1022.084687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5359 2.2485 -0.0030 5.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6323 -101.4966 -89.8295 7.5986 0.0058 -0.0252

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