GENERAL INFO

Title: 000178771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 S 1
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: -1113.80450907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0108 0.1169 -0.0750 2.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4199 -97.2908 -110.8348 -5.9152 2.0062 -2.6924

JOB |

Energies

Energy Value Units
SCF Done: -1113.80449161 Eh
Zero-point correction 0.217584 Eh
Thermal correction to Energy 0.233753 Eh
Thermal correction to Enthalpy 0.234697 Eh
Thermal correction to Gibbs Free Energy 0.172840 Eh
Sum of electronic and zero-point Energies -1113.586907 Eh
Sum of electronic and thermal Energies -1113.570738 Eh
Sum of electronic and thermal Enthalpies -1113.569794 Eh
Sum of electronic and thermal Free Energies -1113.631651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0033 -0.2188 0.0174 2.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0610 -96.2051 -111.3627 7.7636 -0.0061 -0.0139

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