GENERAL INFO

Title: 000295675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4S
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: -924.726475409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7837 6.2648 0.3715 6.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7231 -75.9593 -83.8577 5.8604 -0.3034 1.2099

JOB |

Energies

Energy Value Units
SCF Done: -924.726468621 Eh
Zero-point correction 0.128570 Eh
Thermal correction to Energy 0.141288 Eh
Thermal correction to Enthalpy 0.142232 Eh
Thermal correction to Gibbs Free Energy 0.089004 Eh
Sum of electronic and zero-point Energies -924.597899 Eh
Sum of electronic and thermal Energies -924.585181 Eh
Sum of electronic and thermal Enthalpies -924.584237 Eh
Sum of electronic and thermal Free Energies -924.637465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1743 -6.3214 -0.0007 6.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2834 -79.3010 -83.9521 6.1986 -0.0165 0.0005

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