GENERAL INFO

Title: 000284679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5S2
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: -1804.74932016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5587 3.2587 1.1842 6.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2657 -153.4182 -156.9888 -5.0069 29.8698 -0.5115

JOB |

Energies

Energy Value Units
SCF Done: -1804.74939086 Eh
Zero-point correction 0.250954 Eh
Thermal correction to Energy 0.273927 Eh
Thermal correction to Enthalpy 0.274871 Eh
Thermal correction to Gibbs Free Energy 0.194443 Eh
Sum of electronic and zero-point Energies -1804.498437 Eh
Sum of electronic and thermal Energies -1804.475464 Eh
Sum of electronic and thermal Enthalpies -1804.474520 Eh
Sum of electronic and thermal Free Energies -1804.554948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6690 1.7901 2.7515 6.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8538 -146.2671 -151.9311 -28.0632 14.7174 -2.2518

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