GENERAL INFO

Title: 000035545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 6 S 4
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: -2349.38756483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -7.9137 0.0220 7.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7176 -150.1047 -164.0690 0.1348 39.2494 -0.0371

JOB |

Energies

Energy Value Units
SCF Done: -2349.38750582 Eh
Zero-point correction 0.292802 Eh
Thermal correction to Energy 0.318847 Eh
Thermal correction to Enthalpy 0.319791 Eh
Thermal correction to Gibbs Free Energy 0.231546 Eh
Sum of electronic and zero-point Energies -2349.094704 Eh
Sum of electronic and thermal Energies -2349.068659 Eh
Sum of electronic and thermal Enthalpies -2349.067715 Eh
Sum of electronic and thermal Free Energies -2349.155960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 7.9137 0.0028 7.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2329 -149.1256 -153.5566 -0.0062 -40.6757 -0.0016

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