GENERAL INFO

Title: 000162569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 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: -1861.03184722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2166 -0.4037 -0.7607 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6211 -126.0141 -112.4337 -1.6096 12.2918 1.9498

JOB |

Energies

Energy Value Units
SCF Done: -1861.03189854 Eh
Zero-point correction 0.194986 Eh
Thermal correction to Energy 0.213049 Eh
Thermal correction to Enthalpy 0.213993 Eh
Thermal correction to Gibbs Free Energy 0.145379 Eh
Sum of electronic and zero-point Energies -1860.836913 Eh
Sum of electronic and thermal Energies -1860.818850 Eh
Sum of electronic and thermal Enthalpies -1860.817906 Eh
Sum of electronic and thermal Free Energies -1860.886520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1827 -0.0366 1.0091 4.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4798 -114.7322 -121.5893 10.2460 4.0389 6.5025

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