GENERAL INFO

Title: 000296235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6S
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: -1151.83800482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6192 1.1330 0.1619 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5217 -108.1256 -113.7038 13.4356 -2.9642 -0.2208

JOB |

Energies

Energy Value Units
SCF Done: -1151.83798180 Eh
Zero-point correction 0.226587 Eh
Thermal correction to Energy 0.242484 Eh
Thermal correction to Enthalpy 0.243428 Eh
Thermal correction to Gibbs Free Energy 0.181952 Eh
Sum of electronic and zero-point Energies -1151.611395 Eh
Sum of electronic and thermal Energies -1151.595498 Eh
Sum of electronic and thermal Enthalpies -1151.594553 Eh
Sum of electronic and thermal Free Energies -1151.656029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 -1.1127 -0.3312 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9422 -107.6518 -113.7223 -13.3185 1.4137 1.5559

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