GENERAL INFO

Title: 000235935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4S
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: -886.680470327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1660 -1.5302 0.0690 7.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4520 -84.3312 -76.4842 -11.7778 1.3837 1.1511

JOB |

Energies

Energy Value Units
SCF Done: -886.680482421 Eh
Zero-point correction 0.128491 Eh
Thermal correction to Energy 0.137123 Eh
Thermal correction to Enthalpy 0.138067 Eh
Thermal correction to Gibbs Free Energy 0.094479 Eh
Sum of electronic and zero-point Energies -886.551991 Eh
Sum of electronic and thermal Energies -886.543359 Eh
Sum of electronic and thermal Enthalpies -886.542415 Eh
Sum of electronic and thermal Free Energies -886.586004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3577 3.6429 0.0790 7.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1940 -75.5718 -76.4407 -12.9438 -1.4408 -0.5530

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