GENERAL INFO

Title: 000245989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O3S
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: -1021.10764002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1113 5.0310 -1.7776 6.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8129 -90.3402 -85.2665 -1.0878 -11.3588 0.6221

JOB |

Energies

Energy Value Units
SCF Done: -1021.10761815 Eh
Zero-point correction 0.157640 Eh
Thermal correction to Energy 0.171594 Eh
Thermal correction to Enthalpy 0.172538 Eh
Thermal correction to Gibbs Free Energy 0.114524 Eh
Sum of electronic and zero-point Energies -1020.949979 Eh
Sum of electronic and thermal Energies -1020.936025 Eh
Sum of electronic and thermal Enthalpies -1020.935080 Eh
Sum of electronic and thermal Free Energies -1020.993094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2421 5.1862 0.8622 6.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5223 -92.4139 -85.4633 -1.9986 -11.4324 0.1074

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