GENERAL INFO

Title: 000184004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 4 S 1
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: -1303.56889216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8167 3.7689 3.3254 6.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8807 -110.3675 -130.2454 29.4500 -16.8259 10.7955

JOB |

Energies

Energy Value Units
SCF Done: -1303.56887850 Eh
Zero-point correction 0.200973 Eh
Thermal correction to Energy 0.219223 Eh
Thermal correction to Enthalpy 0.220167 Eh
Thermal correction to Gibbs Free Energy 0.153156 Eh
Sum of electronic and zero-point Energies -1303.367905 Eh
Sum of electronic and thermal Energies -1303.349656 Eh
Sum of electronic and thermal Enthalpies -1303.348711 Eh
Sum of electronic and thermal Free Energies -1303.415722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5420 -3.1321 -5.1094 6.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7046 -139.2164 -118.6240 -19.6775 2.2210 11.0284

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