GENERAL INFO

Title: 000125271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4 O 8 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: -1800.68418030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1595 -2.0433 -4.8795 6.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7108 -181.7458 -168.7489 0.5137 21.5485 -2.2216

JOB |

Energies

Energy Value Units
SCF Done: -1800.68418465 Eh
Zero-point correction 0.359012 Eh
Thermal correction to Energy 0.387838 Eh
Thermal correction to Enthalpy 0.388782 Eh
Thermal correction to Gibbs Free Energy 0.299190 Eh
Sum of electronic and zero-point Energies -1800.325173 Eh
Sum of electronic and thermal Energies -1800.296346 Eh
Sum of electronic and thermal Enthalpies -1800.295402 Eh
Sum of electronic and thermal Free Energies -1800.384995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4849 -0.3164 -5.6304 6.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6855 -181.5093 -177.4931 -2.4607 20.6021 -0.4829

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