GENERAL INFO

Title: 000239490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N8O2S
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: -1450.71014142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8705 -3.2100 5.4684 9.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3607 -114.0171 -157.0253 10.5611 -21.3906 1.8373

JOB |

Energies

Energy Value Units
SCF Done: -1450.71013785 Eh
Zero-point correction 0.271735 Eh
Thermal correction to Energy 0.293744 Eh
Thermal correction to Enthalpy 0.294688 Eh
Thermal correction to Gibbs Free Energy 0.217341 Eh
Sum of electronic and zero-point Energies -1450.438403 Eh
Sum of electronic and thermal Energies -1450.416394 Eh
Sum of electronic and thermal Enthalpies -1450.415450 Eh
Sum of electronic and thermal Free Energies -1450.492797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7470 -1.8059 -7.1498 9.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5607 -124.1632 -150.8869 -2.2123 -24.3611 9.6626

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