GENERAL INFO

Title: 000196672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 7 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: -1812.70304297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0801 -2.5810 -0.3883 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0327 -146.1846 -182.2276 -4.2058 -7.3542 2.3449

JOB |

Energies

Energy Value Units
SCF Done: -1812.70285929 Eh
Zero-point correction 0.346874 Eh
Thermal correction to Energy 0.375390 Eh
Thermal correction to Enthalpy 0.376334 Eh
Thermal correction to Gibbs Free Energy 0.286031 Eh
Sum of electronic and zero-point Energies -1812.355985 Eh
Sum of electronic and thermal Energies -1812.327470 Eh
Sum of electronic and thermal Enthalpies -1812.326525 Eh
Sum of electronic and thermal Free Energies -1812.416828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4032 -3.0103 0.3255 3.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2359 -181.5224 -178.1600 -15.1352 -5.7156 -2.1252

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