GENERAL INFO

Title: 000284411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4S
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: -1331.56368930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4557 -5.2965 3.5064 6.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9464 -131.1365 -131.9997 -18.4174 10.6574 -4.6915

JOB |

Energies

Energy Value Units
SCF Done: -1331.56365267 Eh
Zero-point correction 0.247468 Eh
Thermal correction to Energy 0.266452 Eh
Thermal correction to Enthalpy 0.267396 Eh
Thermal correction to Gibbs Free Energy 0.197666 Eh
Sum of electronic and zero-point Energies -1331.316185 Eh
Sum of electronic and thermal Energies -1331.297201 Eh
Sum of electronic and thermal Enthalpies -1331.296256 Eh
Sum of electronic and thermal Free Energies -1331.365986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8917 -3.2023 5.7055 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2601 -134.6228 -131.0953 -11.9933 15.8840 -2.4363

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