GENERAL INFO

Title: 000151888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -1814.75839966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0896 -2.3797 -3.1462 7.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9370 -142.0442 -138.6082 34.9660 -2.5624 -6.1235

JOB |

Energies

Energy Value Units
SCF Done: -1814.75848327 Eh
Zero-point correction 0.209275 Eh
Thermal correction to Energy 0.230534 Eh
Thermal correction to Enthalpy 0.231478 Eh
Thermal correction to Gibbs Free Energy 0.155557 Eh
Sum of electronic and zero-point Energies -1814.549208 Eh
Sum of electronic and thermal Energies -1814.527949 Eh
Sum of electronic and thermal Enthalpies -1814.527005 Eh
Sum of electronic and thermal Free Energies -1814.602927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1825 1.8310 -3.3260 7.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8129 -139.3615 -140.9561 36.1017 -4.2091 6.6731

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