GENERAL INFO

Title: 000113081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1900.64550342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6533 -5.4669 -1.9850 8.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1588 -80.9371 -126.2706 4.3847 -20.6159 -9.0718

JOB |

Energies

Energy Value Units
SCF Done: -1900.64549044 Eh
Zero-point correction 0.235679 Eh
Thermal correction to Energy 0.254613 Eh
Thermal correction to Enthalpy 0.255557 Eh
Thermal correction to Gibbs Free Energy 0.185967 Eh
Sum of electronic and zero-point Energies -1900.409811 Eh
Sum of electronic and thermal Energies -1900.390877 Eh
Sum of electronic and thermal Enthalpies -1900.389933 Eh
Sum of electronic and thermal Free Energies -1900.459523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9959 -1.7641 3.2471 9.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9076 -85.9567 -129.0704 -5.8036 -17.2154 1.0213

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