GENERAL INFO

Title: 000071365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1711.37481348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9907 -2.7201 -5.0418 7.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0441 -143.6982 -142.5277 -1.9959 -4.5564 -4.3055

JOB |

Energies

Energy Value Units
SCF Done: -1711.37472229 Eh
Zero-point correction 0.298171 Eh
Thermal correction to Energy 0.321375 Eh
Thermal correction to Enthalpy 0.322319 Eh
Thermal correction to Gibbs Free Energy 0.241999 Eh
Sum of electronic and zero-point Energies -1711.076551 Eh
Sum of electronic and thermal Energies -1711.053348 Eh
Sum of electronic and thermal Enthalpies -1711.052404 Eh
Sum of electronic and thermal Free Energies -1711.132724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0895 1.3466 5.4774 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4318 -141.1179 -146.6078 -0.0271 5.5483 -4.0110

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