GENERAL INFO

Title: 000095769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -825.386303009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1150 -4.3747 0.0004 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6665 -63.7941 -64.9119 -0.8973 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -825.386321593 Eh
Zero-point correction 0.080670 Eh
Thermal correction to Energy 0.088204 Eh
Thermal correction to Enthalpy 0.089148 Eh
Thermal correction to Gibbs Free Energy 0.048199 Eh
Sum of electronic and zero-point Energies -825.305651 Eh
Sum of electronic and thermal Energies -825.298118 Eh
Sum of electronic and thermal Enthalpies -825.297174 Eh
Sum of electronic and thermal Free Energies -825.338123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4318 4.6435 0.0004 4.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2081 -64.5359 -64.9123 -2.2670 -0.0001 -0.0002

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