GENERAL INFO

Title: 000237426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N5S
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: -1056.10947796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4407 -2.4049 0.2732 5.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9662 -92.5744 -102.4105 -6.6144 0.6926 -1.1294

JOB |

Energies

Energy Value Units
SCF Done: -1056.10947860 Eh
Zero-point correction 0.160218 Eh
Thermal correction to Energy 0.172307 Eh
Thermal correction to Enthalpy 0.173251 Eh
Thermal correction to Gibbs Free Energy 0.120639 Eh
Sum of electronic and zero-point Energies -1055.949261 Eh
Sum of electronic and thermal Energies -1055.937171 Eh
Sum of electronic and thermal Enthalpies -1055.936227 Eh
Sum of electronic and thermal Free Energies -1055.988840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2247 -2.7803 0.0028 5.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6313 -94.4202 -102.5384 -7.4873 0.0103 0.0520

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