GENERAL INFO

Title: 000254568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N3S
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: -869.426147851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9996 1.7817 -0.0039 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3552 -66.7216 -79.6871 2.6006 -0.0130 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -869.426157378 Eh
Zero-point correction 0.116144 Eh
Thermal correction to Energy 0.124606 Eh
Thermal correction to Enthalpy 0.125550 Eh
Thermal correction to Gibbs Free Energy 0.082281 Eh
Sum of electronic and zero-point Energies -869.310014 Eh
Sum of electronic and thermal Energies -869.301551 Eh
Sum of electronic and thermal Enthalpies -869.300607 Eh
Sum of electronic and thermal Free Energies -869.343876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0388 -1.6198 0.0040 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0090 -66.0199 -79.6873 -0.7335 0.0132 -0.0056

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