GENERAL INFO

Title: 000219729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4OS
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: -923.744018126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1515 -10.2828 0.9333 12.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7241 -83.7565 -77.7943 -7.9146 -0.9972 -0.2585

JOB |

Energies

Energy Value Units
SCF Done: -923.744005939 Eh
Zero-point correction 0.123438 Eh
Thermal correction to Energy 0.134446 Eh
Thermal correction to Enthalpy 0.135390 Eh
Thermal correction to Gibbs Free Energy 0.086192 Eh
Sum of electronic and zero-point Energies -923.620568 Eh
Sum of electronic and thermal Energies -923.609560 Eh
Sum of electronic and thermal Enthalpies -923.608616 Eh
Sum of electronic and thermal Free Energies -923.657814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7763 -10.5400 0.0210 12.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6262 -81.6040 -78.1811 12.2393 -0.9021 0.3654

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