GENERAL INFO

Title: 000152982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 O 2 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: -942.339958214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1564 -1.3865 -0.0026 1.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1871 -70.4409 -74.9300 -2.4320 -0.0055 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -942.339958717 Eh
Zero-point correction 0.088462 Eh
Thermal correction to Energy 0.097836 Eh
Thermal correction to Enthalpy 0.098780 Eh
Thermal correction to Gibbs Free Energy 0.052669 Eh
Sum of electronic and zero-point Energies -942.251497 Eh
Sum of electronic and thermal Energies -942.242123 Eh
Sum of electronic and thermal Enthalpies -942.241179 Eh
Sum of electronic and thermal Free Energies -942.287289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 1.4877 0.0026 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8210 -70.6445 -74.9304 5.1956 0.0056 -0.0015

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