GENERAL INFO

Title: 000103575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 5 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: -1271.84531617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0214 -2.4036 2.1795 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6747 -139.0488 -107.5495 -20.5010 -7.8500 -7.4765

JOB |

Energies

Energy Value Units
SCF Done: -1271.84534645 Eh
Zero-point correction 0.239873 Eh
Thermal correction to Energy 0.258407 Eh
Thermal correction to Enthalpy 0.259352 Eh
Thermal correction to Gibbs Free Energy 0.191399 Eh
Sum of electronic and zero-point Energies -1271.605473 Eh
Sum of electronic and thermal Energies -1271.586939 Eh
Sum of electronic and thermal Enthalpies -1271.585995 Eh
Sum of electronic and thermal Free Energies -1271.653948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7276 -2.3549 2.4661 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7346 -145.4527 -106.3699 -18.3888 -5.1770 -3.3352

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