GENERAL INFO

Title: 000260079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4S2
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: -1729.81613629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4069 -0.9256 0.1488 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7047 -147.7668 -146.8140 18.5458 -16.2585 4.5043

JOB |

Energies

Energy Value Units
SCF Done: -1729.81616495 Eh
Zero-point correction 0.250203 Eh
Thermal correction to Energy 0.271676 Eh
Thermal correction to Enthalpy 0.272620 Eh
Thermal correction to Gibbs Free Energy 0.195588 Eh
Sum of electronic and zero-point Energies -1729.565962 Eh
Sum of electronic and thermal Energies -1729.544489 Eh
Sum of electronic and thermal Enthalpies -1729.543545 Eh
Sum of electronic and thermal Free Energies -1729.620577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3317 1.0678 0.4985 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7324 -148.4584 -142.6413 -25.6652 -0.0100 0.4907

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