GENERAL INFO

Title: 000250362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6S
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: -1192.30016882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 6.6630 -0.0074 6.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0198 -126.3642 -117.7597 -1.4717 -0.1409 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -1192.30017884 Eh
Zero-point correction 0.279249 Eh
Thermal correction to Energy 0.295908 Eh
Thermal correction to Enthalpy 0.296853 Eh
Thermal correction to Gibbs Free Energy 0.234100 Eh
Sum of electronic and zero-point Energies -1192.020930 Eh
Sum of electronic and thermal Energies -1192.004271 Eh
Sum of electronic and thermal Enthalpies -1192.003326 Eh
Sum of electronic and thermal Free Energies -1192.066079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1274 -6.7554 -0.0127 6.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2361 -124.5148 -117.7610 -1.9263 0.1433 -0.0876

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