GENERAL INFO

Title: 000149370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 S 2
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: -1474.90167614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6776 1.2204 -0.2241 3.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4063 -108.9468 -114.8084 -10.8867 4.3727 -11.7531

JOB |

Energies

Energy Value Units
SCF Done: -1474.90167711 Eh
Zero-point correction 0.235665 Eh
Thermal correction to Energy 0.254718 Eh
Thermal correction to Enthalpy 0.255662 Eh
Thermal correction to Gibbs Free Energy 0.186947 Eh
Sum of electronic and zero-point Energies -1474.666012 Eh
Sum of electronic and thermal Energies -1474.646959 Eh
Sum of electronic and thermal Enthalpies -1474.646015 Eh
Sum of electronic and thermal Free Energies -1474.714731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7621 -0.9215 0.2421 3.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1021 -107.0156 -118.6966 -13.7754 -2.8483 9.0542

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