GENERAL INFO

Title: 000276767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N6O2S
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: -1187.86823177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3701 -2.0933 -1.5330 8.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6728 -114.2164 -96.5160 16.0563 21.9842 -2.0836

JOB |

Energies

Energy Value Units
SCF Done: -1187.86821987 Eh
Zero-point correction 0.213657 Eh
Thermal correction to Energy 0.230956 Eh
Thermal correction to Enthalpy 0.231900 Eh
Thermal correction to Gibbs Free Energy 0.168343 Eh
Sum of electronic and zero-point Energies -1187.654563 Eh
Sum of electronic and thermal Energies -1187.637264 Eh
Sum of electronic and thermal Enthalpies -1187.636320 Eh
Sum of electronic and thermal Free Energies -1187.699877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4051 0.9108 -2.3083 8.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4160 -96.5381 -113.0208 -19.1389 19.1376 -2.2746

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