GENERAL INFO

Title: 000127100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 5 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: -1785.38903796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 5.4560 -0.3824 5.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3074 -135.3386 -145.5232 -0.6378 -8.8513 -4.2833

JOB |

Energies

Energy Value Units
SCF Done: -1785.38910665 Eh
Zero-point correction 0.283235 Eh
Thermal correction to Energy 0.306186 Eh
Thermal correction to Enthalpy 0.307130 Eh
Thermal correction to Gibbs Free Energy 0.227217 Eh
Sum of electronic and zero-point Energies -1785.105872 Eh
Sum of electronic and thermal Energies -1785.082921 Eh
Sum of electronic and thermal Enthalpies -1785.081977 Eh
Sum of electronic and thermal Free Energies -1785.161890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7216 5.4620 0.1023 5.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8386 -132.8975 -146.9223 -1.1383 -8.8045 -0.4923

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