GENERAL INFO

Title: 000001611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 5 S 4
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: -2502.39329847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9967 1.8440 4.2790 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5399 -183.3504 -161.6801 -15.1884 13.0763 3.0304

JOB |

Energies

Energy Value Units
SCF Done: -2502.39326292 Eh
Zero-point correction 0.223806 Eh
Thermal correction to Energy 0.247304 Eh
Thermal correction to Enthalpy 0.248248 Eh
Thermal correction to Gibbs Free Energy 0.167796 Eh
Sum of electronic and zero-point Energies -2502.169457 Eh
Sum of electronic and thermal Energies -2502.145959 Eh
Sum of electronic and thermal Enthalpies -2502.145015 Eh
Sum of electronic and thermal Free Energies -2502.225467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9401 -0.6286 -4.6532 5.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5558 -182.8774 -162.0684 19.0939 -7.1310 -2.7257

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