GENERAL INFO

Title: 000133748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 6 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: -2155.17534868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4973 0.9922 -0.8038 3.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1053 -195.1433 -194.5264 -3.3667 11.7636 1.6840

JOB |

Energies

Energy Value Units
SCF Done: -2155.17528087 Eh
Zero-point correction 0.312789 Eh
Thermal correction to Energy 0.343552 Eh
Thermal correction to Enthalpy 0.344497 Eh
Thermal correction to Gibbs Free Energy 0.241630 Eh
Sum of electronic and zero-point Energies -2154.862492 Eh
Sum of electronic and thermal Energies -2154.831728 Eh
Sum of electronic and thermal Enthalpies -2154.830784 Eh
Sum of electronic and thermal Free Energies -2154.933651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4960 1.2608 -0.2254 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6614 -196.7134 -193.2114 -8.6092 8.4988 0.7003

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