GENERAL INFO

Title: 000001273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 7 S 1
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: -1537.39312725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6856 -1.1346 -3.9854 7.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7943 -155.1724 -143.2876 15.5319 5.5127 1.8201

JOB |

Energies

Energy Value Units
SCF Done: -1537.39307189 Eh
Zero-point correction 0.284202 Eh
Thermal correction to Energy 0.308274 Eh
Thermal correction to Enthalpy 0.309218 Eh
Thermal correction to Gibbs Free Energy 0.228113 Eh
Sum of electronic and zero-point Energies -1537.108870 Eh
Sum of electronic and thermal Energies -1537.084798 Eh
Sum of electronic and thermal Enthalpies -1537.083854 Eh
Sum of electronic and thermal Free Energies -1537.164959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8479 -0.5244 -3.8769 7.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6085 -154.9130 -143.7281 15.0378 7.9231 -0.3361

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