GENERAL INFO

Title: 000122395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1955.56767558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5369 3.0559 -1.3058 7.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2051 -129.4651 -139.8081 7.2494 12.2037 0.4288

JOB |

Energies

Energy Value Units
SCF Done: -1955.56767198 Eh
Zero-point correction 0.238592 Eh
Thermal correction to Energy 0.260193 Eh
Thermal correction to Enthalpy 0.261137 Eh
Thermal correction to Gibbs Free Energy 0.181838 Eh
Sum of electronic and zero-point Energies -1955.329080 Eh
Sum of electronic and thermal Energies -1955.307479 Eh
Sum of electronic and thermal Enthalpies -1955.306535 Eh
Sum of electronic and thermal Free Energies -1955.385834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5505 2.9825 1.4037 7.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7474 -129.6967 -140.0646 -6.4524 12.5802 -0.2014

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