GENERAL INFO

Title: 000287313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3OS
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: -906.544197149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 -1.6347 -0.1311 1.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1977 -66.8199 -78.1974 -8.3158 -0.8942 0.7296

JOB |

Energies

Energy Value Units
SCF Done: -906.544192745 Eh
Zero-point correction 0.114432 Eh
Thermal correction to Energy 0.124050 Eh
Thermal correction to Enthalpy 0.124994 Eh
Thermal correction to Gibbs Free Energy 0.078122 Eh
Sum of electronic and zero-point Energies -906.429760 Eh
Sum of electronic and thermal Energies -906.420143 Eh
Sum of electronic and thermal Enthalpies -906.419199 Eh
Sum of electronic and thermal Free Energies -906.466071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 1.6410 0.0038 1.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5980 -66.0006 -78.2384 7.2416 0.0235 -0.0175

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