GENERAL INFO

Title: 000003521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -1361.96969241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0749 0.0468 -1.8396 1.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8291 -88.0287 -98.2576 7.7073 -0.1519 -0.1228

JOB |

Energies

Energy Value Units
SCF Done: -1361.96967880 Eh
Zero-point correction 0.242103 Eh
Thermal correction to Energy 0.259897 Eh
Thermal correction to Enthalpy 0.260841 Eh
Thermal correction to Gibbs Free Energy 0.192524 Eh
Sum of electronic and zero-point Energies -1361.727576 Eh
Sum of electronic and thermal Energies -1361.709782 Eh
Sum of electronic and thermal Enthalpies -1361.708838 Eh
Sum of electronic and thermal Free Energies -1361.777155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 0.1276 -1.8357 1.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0960 -87.7693 -97.9578 8.4629 0.2178 0.3130

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