GENERAL INFO

Title: 000081419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 6 O 2 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: -1665.72608196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0015 2.3390 2.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1017 -148.2300 -120.8057 -12.8314 -0.0023 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1665.72601656 Eh
Zero-point correction 0.296780 Eh
Thermal correction to Energy 0.318831 Eh
Thermal correction to Enthalpy 0.319776 Eh
Thermal correction to Gibbs Free Energy 0.242950 Eh
Sum of electronic and zero-point Energies -1665.429237 Eh
Sum of electronic and thermal Energies -1665.407185 Eh
Sum of electronic and thermal Enthalpies -1665.406241 Eh
Sum of electronic and thermal Free Energies -1665.483066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0026 2.3381 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5848 -145.7536 -120.4679 -18.5634 -0.0111 -0.0146

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