GENERAL INFO

Title: 000132147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 4 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: -2013.65876211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5594 1.8014 -0.2842 3.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4980 -135.0151 -148.1259 -2.5996 2.1100 -5.3862

JOB |

Energies

Energy Value Units
SCF Done: -2013.65876743 Eh
Zero-point correction 0.234978 Eh
Thermal correction to Energy 0.255760 Eh
Thermal correction to Enthalpy 0.256704 Eh
Thermal correction to Gibbs Free Energy 0.181413 Eh
Sum of electronic and zero-point Energies -2013.423790 Eh
Sum of electronic and thermal Energies -2013.403008 Eh
Sum of electronic and thermal Enthalpies -2013.402063 Eh
Sum of electronic and thermal Free Energies -2013.477355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0801 -1.5928 1.7368 3.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8632 -142.1635 -139.7181 1.5772 5.9416 -8.4380

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