GENERAL INFO

Title: 000147872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 6 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: -1952.23865101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4932 2.3822 -2.1504 13.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4324 -168.0000 -167.0214 -13.9089 9.4016 1.6343

JOB |

Energies

Energy Value Units
SCF Done: -1952.23869906 Eh
Zero-point correction 0.277130 Eh
Thermal correction to Energy 0.304055 Eh
Thermal correction to Enthalpy 0.305000 Eh
Thermal correction to Gibbs Free Energy 0.216814 Eh
Sum of electronic and zero-point Energies -1951.961569 Eh
Sum of electronic and thermal Energies -1951.934644 Eh
Sum of electronic and thermal Enthalpies -1951.933699 Eh
Sum of electronic and thermal Free Energies -1952.021885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5307 -0.8900 2.9159 13.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6732 -165.6895 -168.2247 3.3979 16.2990 1.1360

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