GENERAL INFO

Title: 000290294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NS4
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: -2037.29261695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7577 1.5859 0.7213 1.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3750 -124.8329 -117.9120 6.1628 -1.8436 -3.6407

JOB |

Energies

Energy Value Units
SCF Done: -2037.29254286 Eh
Zero-point correction 0.248270 Eh
Thermal correction to Energy 0.267849 Eh
Thermal correction to Enthalpy 0.268793 Eh
Thermal correction to Gibbs Free Energy 0.198422 Eh
Sum of electronic and zero-point Energies -2037.044273 Eh
Sum of electronic and thermal Energies -2037.024694 Eh
Sum of electronic and thermal Enthalpies -2037.023750 Eh
Sum of electronic and thermal Free Energies -2037.094120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 0.9911 0.9107 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7239 -126.9365 -118.5876 0.7158 -2.2537 -2.5369

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