GENERAL INFO

Title: 000163665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100925
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: -942.297402155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9361 3.9877 2.3348 5.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0044 -75.3822 -75.7399 1.2656 -5.7922 3.9001

JOB |

Energies

Energy Value Units
SCF Done: -942.297399960 Eh
Zero-point correction 0.086391 Eh
Thermal correction to Energy 0.097020 Eh
Thermal correction to Enthalpy 0.097964 Eh
Thermal correction to Gibbs Free Energy 0.048394 Eh
Sum of electronic and zero-point Energies -942.211009 Eh
Sum of electronic and thermal Energies -942.200380 Eh
Sum of electronic and thermal Enthalpies -942.199436 Eh
Sum of electronic and thermal Free Energies -942.249006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 -4.2816 -1.9716 5.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4254 -74.6778 -77.7113 -0.8105 6.5332 3.1922

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