GENERAL INFO

Title: 000007347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -1538.80771315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 0.0289 1.1501 1.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7616 -97.4553 -91.1726 7.4456 -0.0113 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1538.80775071 Eh
Zero-point correction 0.177838 Eh
Thermal correction to Energy 0.191947 Eh
Thermal correction to Enthalpy 0.192891 Eh
Thermal correction to Gibbs Free Energy 0.135407 Eh
Sum of electronic and zero-point Energies -1538.629913 Eh
Sum of electronic and thermal Energies -1538.615804 Eh
Sum of electronic and thermal Enthalpies -1538.614859 Eh
Sum of electronic and thermal Free Energies -1538.672344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 -0.0238 1.1501 1.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8233 -95.3928 -91.3749 11.3527 -0.0322 -0.0055

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