GENERAL INFO

Title: 000125216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -1019.92009750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9851 1.5680 1.1568 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3892 -72.3305 -87.1809 -4.4224 2.7690 -4.6302

JOB |

Energies

Energy Value Units
SCF Done: -1019.92008668 Eh
Zero-point correction 0.134595 Eh
Thermal correction to Energy 0.148432 Eh
Thermal correction to Enthalpy 0.149376 Eh
Thermal correction to Gibbs Free Energy 0.092621 Eh
Sum of electronic and zero-point Energies -1019.785492 Eh
Sum of electronic and thermal Energies -1019.771655 Eh
Sum of electronic and thermal Enthalpies -1019.770711 Eh
Sum of electronic and thermal Free Energies -1019.827466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7871 1.7462 1.2227 2.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9217 -71.3159 -87.2670 -5.9156 1.1735 -4.6921

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