GENERAL INFO

Title: 000037194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 7 S 2
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: -2105.06396279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9769 -0.0300 5.0416 5.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6291 -164.6172 -166.9122 -3.5044 9.7881 9.6228

JOB |

Energies

Energy Value Units
SCF Done: -2105.06389254 Eh
Zero-point correction 0.322723 Eh
Thermal correction to Energy 0.350883 Eh
Thermal correction to Enthalpy 0.351827 Eh
Thermal correction to Gibbs Free Energy 0.261098 Eh
Sum of electronic and zero-point Energies -2104.741170 Eh
Sum of electronic and thermal Energies -2104.713009 Eh
Sum of electronic and thermal Enthalpies -2104.712065 Eh
Sum of electronic and thermal Free Energies -2104.802794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7497 -1.4803 5.6153 5.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4324 -174.8883 -176.5322 -2.4528 -6.8427 14.7257

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