GENERAL INFO

Title: 000130740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1344.25373198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 3.7002 3.4845 5.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1693 -118.9504 -121.5328 -8.2577 -21.3549 5.3063

JOB |

Energies

Energy Value Units
SCF Done: -1344.25375769 Eh
Zero-point correction 0.254721 Eh
Thermal correction to Energy 0.273489 Eh
Thermal correction to Enthalpy 0.274433 Eh
Thermal correction to Gibbs Free Energy 0.206817 Eh
Sum of electronic and zero-point Energies -1343.999037 Eh
Sum of electronic and thermal Energies -1343.980269 Eh
Sum of electronic and thermal Enthalpies -1343.979324 Eh
Sum of electronic and thermal Free Energies -1344.046941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 -2.8150 -4.2560 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8946 -123.1387 -118.7703 6.0014 23.4620 2.0320

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