GENERAL INFO

Title: 000002584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6 O 10 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: -2340.35500808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8010 -1.3565 -3.3340 10.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0982 -178.3492 -190.4058 9.0036 0.4877 -5.9754

JOB |

Energies

Energy Value Units
SCF Done: -2340.35493610 Eh
Zero-point correction 0.289517 Eh
Thermal correction to Energy 0.321099 Eh
Thermal correction to Enthalpy 0.322044 Eh
Thermal correction to Gibbs Free Energy 0.221449 Eh
Sum of electronic and zero-point Energies -2340.065419 Eh
Sum of electronic and thermal Energies -2340.033837 Eh
Sum of electronic and thermal Enthalpies -2340.032892 Eh
Sum of electronic and thermal Free Energies -2340.133487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6943 2.3534 3.0816 10.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3643 -179.9492 -188.7616 -3.4738 7.7505 -6.4959

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