GENERAL INFO

Title: 000297327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3OS2
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: -1268.84670173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3903 -1.0390 -1.6877 3.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7023 -100.6811 -83.3018 -6.3531 3.9214 4.6917

JOB |

Energies

Energy Value Units
SCF Done: -1268.84670921 Eh
Zero-point correction 0.152195 Eh
Thermal correction to Energy 0.164730 Eh
Thermal correction to Enthalpy 0.165674 Eh
Thermal correction to Gibbs Free Energy 0.111782 Eh
Sum of electronic and zero-point Energies -1268.694514 Eh
Sum of electronic and thermal Energies -1268.681979 Eh
Sum of electronic and thermal Enthalpies -1268.681035 Eh
Sum of electronic and thermal Free Energies -1268.734927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 0.3238 1.9844 3.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6260 -101.1722 -82.7544 7.0637 -1.7157 -1.7216

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