GENERAL INFO

Title: 000118543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 7 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: -2043.53491116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -5.8316 -0.0079 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2564 -161.3566 -175.9315 0.0440 3.2038 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -2043.53490775 Eh
Zero-point correction 0.273759 Eh
Thermal correction to Energy 0.301032 Eh
Thermal correction to Enthalpy 0.301976 Eh
Thermal correction to Gibbs Free Energy 0.215324 Eh
Sum of electronic and zero-point Energies -2043.261149 Eh
Sum of electronic and thermal Energies -2043.233875 Eh
Sum of electronic and thermal Enthalpies -2043.232931 Eh
Sum of electronic and thermal Free Energies -2043.319584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 5.8316 -0.0016 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1659 -158.9227 -176.0218 -0.0101 -1.8212 -0.0041

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