GENERAL INFO

Title: 000086355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 10 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: -1824.60672148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6573 -5.0420 -4.1511 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2007 -141.8622 -180.3651 -2.1437 20.6805 7.1654

JOB |

Energies

Energy Value Units
SCF Done: -1824.60671615 Eh
Zero-point correction 0.317407 Eh
Thermal correction to Energy 0.346494 Eh
Thermal correction to Enthalpy 0.347438 Eh
Thermal correction to Gibbs Free Energy 0.254704 Eh
Sum of electronic and zero-point Energies -1824.289309 Eh
Sum of electronic and thermal Energies -1824.260223 Eh
Sum of electronic and thermal Enthalpies -1824.259278 Eh
Sum of electronic and thermal Free Energies -1824.352012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5182 5.0424 -4.4388 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9983 -145.2195 -182.4326 9.1491 -21.8563 -1.4620

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