GENERAL INFO

Title: 000214737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3OS
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: -907.761826869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5878 0.0999 -1.1770 1.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8716 -84.2458 -76.9166 -8.7162 2.5409 -1.1020

JOB |

Energies

Energy Value Units
SCF Done: -907.761799620 Eh
Zero-point correction 0.136667 Eh
Thermal correction to Energy 0.146921 Eh
Thermal correction to Enthalpy 0.147866 Eh
Thermal correction to Gibbs Free Energy 0.100398 Eh
Sum of electronic and zero-point Energies -907.625132 Eh
Sum of electronic and thermal Energies -907.614878 Eh
Sum of electronic and thermal Enthalpies -907.613934 Eh
Sum of electronic and thermal Free Energies -907.661402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5755 -0.1373 1.1893 1.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4542 -85.2265 -76.8577 8.1629 -2.6644 -0.4244

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