GENERAL INFO

Title: 000218323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N8O2S2
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: -1777.49239279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9474 1.3114 2.3940 13.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3145 -127.3754 -152.9437 -9.1400 -3.9839 3.2143

JOB |

Energies

Energy Value Units
SCF Done: -1777.49239179 Eh
Zero-point correction 0.351120 Eh
Thermal correction to Energy 0.376761 Eh
Thermal correction to Enthalpy 0.377705 Eh
Thermal correction to Gibbs Free Energy 0.291875 Eh
Sum of electronic and zero-point Energies -1777.141271 Eh
Sum of electronic and thermal Energies -1777.115631 Eh
Sum of electronic and thermal Enthalpies -1777.114686 Eh
Sum of electronic and thermal Free Energies -1777.200516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9852 1.2306 -5.4710 13.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1223 -133.3713 -150.5068 8.3937 5.3575 -4.6081

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