GENERAL INFO

Title: 000225985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N6OS2
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: -1396.70071611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 -2.3933 -7.9762 8.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1514 -93.0502 -93.6118 0.0391 0.0531 8.8488

JOB |

Energies

Energy Value Units
SCF Done: -1396.70070964 Eh
Zero-point correction 0.196101 Eh
Thermal correction to Energy 0.212893 Eh
Thermal correction to Enthalpy 0.213837 Eh
Thermal correction to Gibbs Free Energy 0.149180 Eh
Sum of electronic and zero-point Energies -1396.504608 Eh
Sum of electronic and thermal Energies -1396.487816 Eh
Sum of electronic and thermal Enthalpies -1396.486872 Eh
Sum of electronic and thermal Free Energies -1396.551530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0305 8.1960 1.4759 8.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1521 -82.5280 -99.3416 -0.0178 -0.0573 -2.4216

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