GENERAL INFO

Title: 000006223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 4 S 2
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: -1708.99461028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3430 2.5808 -1.2344 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1042 -154.7011 -141.7315 6.8785 10.5100 2.8555

JOB |

Energies

Energy Value Units
SCF Done: -1708.99460967 Eh
Zero-point correction 0.258925 Eh
Thermal correction to Energy 0.277908 Eh
Thermal correction to Enthalpy 0.278852 Eh
Thermal correction to Gibbs Free Energy 0.213101 Eh
Sum of electronic and zero-point Energies -1708.735685 Eh
Sum of electronic and thermal Energies -1708.716702 Eh
Sum of electronic and thermal Enthalpies -1708.715758 Eh
Sum of electronic and thermal Free Energies -1708.781508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3712 -2.5635 -1.2620 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5848 -154.2115 -141.3099 7.9976 -10.2402 -2.7244

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