GENERAL INFO

Title: 000005479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 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: -1174.59532255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3212 2.0196 0.9284 5.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7251 -117.6416 -104.8720 14.3568 -12.2717 0.0322

JOB |

Energies

Energy Value Units
SCF Done: -1174.59533393 Eh
Zero-point correction 0.216168 Eh
Thermal correction to Energy 0.233881 Eh
Thermal correction to Enthalpy 0.234825 Eh
Thermal correction to Gibbs Free Energy 0.168395 Eh
Sum of electronic and zero-point Energies -1174.379166 Eh
Sum of electronic and thermal Energies -1174.361453 Eh
Sum of electronic and thermal Enthalpies -1174.360509 Eh
Sum of electronic and thermal Free Energies -1174.426939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9771 -2.4606 1.5574 5.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8018 -110.7568 -105.2566 19.3625 6.3213 2.9931

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