GENERAL INFO

Title: 000045199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 5 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: -1345.90388237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9175 1.2029 2.4854 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2361 -105.1950 -100.8705 7.2599 -0.2185 -1.3490

JOB |

Energies

Energy Value Units
SCF Done: -1345.90385065 Eh
Zero-point correction 0.251755 Eh
Thermal correction to Energy 0.270534 Eh
Thermal correction to Enthalpy 0.271478 Eh
Thermal correction to Gibbs Free Energy 0.199550 Eh
Sum of electronic and zero-point Energies -1345.652095 Eh
Sum of electronic and thermal Energies -1345.633317 Eh
Sum of electronic and thermal Enthalpies -1345.632373 Eh
Sum of electronic and thermal Free Energies -1345.704301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7687 0.5760 -2.9038 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5100 -101.9235 -104.0772 -7.4917 -2.5257 -3.0412

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