GENERAL INFO

Title: 000132800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5 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: -901.432395376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1111 1.9686 -0.0003 12.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9218 -78.7702 -76.2134 0.2318 -0.0003 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -901.432375922 Eh
Zero-point correction 0.090671 Eh
Thermal correction to Energy 0.098926 Eh
Thermal correction to Enthalpy 0.099871 Eh
Thermal correction to Gibbs Free Energy 0.056929 Eh
Sum of electronic and zero-point Energies -901.341705 Eh
Sum of electronic and thermal Energies -901.333450 Eh
Sum of electronic and thermal Enthalpies -901.332505 Eh
Sum of electronic and thermal Free Energies -901.375447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7907 3.3956 -0.0003 12.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5534 -77.7332 -76.2133 1.1110 0.0002 0.0010

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