GENERAL INFO

Title: 000155756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 8 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: -2150.17294376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9216 -1.6859 1.6490 3.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3812 -180.7117 -184.5745 -7.0776 25.8541 8.8233

JOB |

Energies

Energy Value Units
SCF Done: -2150.17285695 Eh
Zero-point correction 0.291332 Eh
Thermal correction to Energy 0.319995 Eh
Thermal correction to Enthalpy 0.320939 Eh
Thermal correction to Gibbs Free Energy 0.226496 Eh
Sum of electronic and zero-point Energies -2149.881525 Eh
Sum of electronic and thermal Energies -2149.852862 Eh
Sum of electronic and thermal Enthalpies -2149.851918 Eh
Sum of electronic and thermal Free Energies -2149.946361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8391 2.4539 -0.1347 3.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7847 -187.3271 -171.0941 -26.7939 -10.2263 8.2989

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