GENERAL INFO

Title: 000299105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O2S
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: -1341.41063644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9831 -2.8081 2.6586 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6531 -138.1796 -127.0555 33.3808 0.5257 -5.6127

JOB |

Energies

Energy Value Units
SCF Done: -1341.41060792 Eh
Zero-point correction 0.262235 Eh
Thermal correction to Energy 0.282262 Eh
Thermal correction to Enthalpy 0.283206 Eh
Thermal correction to Gibbs Free Energy 0.209863 Eh
Sum of electronic and zero-point Energies -1341.148373 Eh
Sum of electronic and thermal Energies -1341.128346 Eh
Sum of electronic and thermal Enthalpies -1341.127401 Eh
Sum of electronic and thermal Free Energies -1341.200745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8181 -2.6786 -2.8415 3.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9133 -137.6224 -126.7048 -34.0852 -1.9090 5.7981

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