GENERAL INFO

Title: 000031564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 3 S 3
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: -1635.70538880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8339 -1.1842 -4.2727 4.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6152 -94.7450 -105.9287 7.9626 -4.0017 -8.8040

JOB |

Energies

Energy Value Units
SCF Done: -1635.70539072 Eh
Zero-point correction 0.265814 Eh
Thermal correction to Energy 0.284978 Eh
Thermal correction to Enthalpy 0.285922 Eh
Thermal correction to Gibbs Free Energy 0.214064 Eh
Sum of electronic and zero-point Energies -1635.439577 Eh
Sum of electronic and thermal Energies -1635.420413 Eh
Sum of electronic and thermal Enthalpies -1635.419469 Eh
Sum of electronic and thermal Free Energies -1635.491327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9367 -1.0140 4.2952 4.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5404 -96.5464 -104.6883 -9.1143 -4.6100 8.0326

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