GENERAL INFO

Title: 000276780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6OS
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: -1189.01166431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1437 -2.1771 -1.6025 4.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7119 -102.7503 -111.6723 -0.6917 2.5291 11.4043

JOB |

Energies

Energy Value Units
SCF Done: -1189.01169397 Eh
Zero-point correction 0.224895 Eh
Thermal correction to Energy 0.241829 Eh
Thermal correction to Enthalpy 0.242773 Eh
Thermal correction to Gibbs Free Energy 0.180111 Eh
Sum of electronic and zero-point Energies -1188.786799 Eh
Sum of electronic and thermal Energies -1188.769865 Eh
Sum of electronic and thermal Enthalpies -1188.768921 Eh
Sum of electronic and thermal Free Energies -1188.831583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0929 -2.7791 0.0245 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2285 -94.9258 -119.5575 1.2381 -0.0633 -0.0007

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