GENERAL INFO

Title: 000060996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -1873.76384543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6144 -1.7971 -3.7650 7.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3082 -156.7798 -138.7036 28.8479 5.5931 2.0272

JOB |

Energies

Energy Value Units
SCF Done: -1873.76388370 Eh
Zero-point correction 0.222733 Eh
Thermal correction to Energy 0.246193 Eh
Thermal correction to Enthalpy 0.247137 Eh
Thermal correction to Gibbs Free Energy 0.166630 Eh
Sum of electronic and zero-point Energies -1873.541151 Eh
Sum of electronic and thermal Energies -1873.517691 Eh
Sum of electronic and thermal Enthalpies -1873.516746 Eh
Sum of electronic and thermal Free Energies -1873.597254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4280 4.4508 -0.1539 7.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3943 -136.0074 -156.4519 18.7697 22.5363 -6.1858

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