GENERAL INFO

Title: 000123891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 5 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: -1986.79358375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4403 1.5909 -5.9096 6.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7191 -165.3722 -166.6408 -6.8536 7.2939 6.9538

JOB |

Energies

Energy Value Units
SCF Done: -1986.79353654 Eh
Zero-point correction 0.289219 Eh
Thermal correction to Energy 0.315021 Eh
Thermal correction to Enthalpy 0.315965 Eh
Thermal correction to Gibbs Free Energy 0.230979 Eh
Sum of electronic and zero-point Energies -1986.504317 Eh
Sum of electronic and thermal Energies -1986.478516 Eh
Sum of electronic and thermal Enthalpies -1986.477572 Eh
Sum of electronic and thermal Free Energies -1986.562558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 5.6072 -2.4912 6.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5285 -162.2282 -167.2030 1.1551 -12.8779 8.2302

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