GENERAL INFO

Title: 000117940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 O 5 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: -1494.11671110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8768 -6.8741 2.8556 8.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2927 -140.7222 -137.3171 -21.2176 3.8263 -5.3944

JOB |

Energies

Energy Value Units
SCF Done: -1494.11670488 Eh
Zero-point correction 0.238649 Eh
Thermal correction to Energy 0.261797 Eh
Thermal correction to Enthalpy 0.262741 Eh
Thermal correction to Gibbs Free Energy 0.180809 Eh
Sum of electronic and zero-point Energies -1493.878056 Eh
Sum of electronic and thermal Energies -1493.854908 Eh
Sum of electronic and thermal Enthalpies -1493.853964 Eh
Sum of electronic and thermal Free Energies -1493.935896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5956 7.6134 -0.3353 8.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0275 -129.3146 -141.8068 -17.1904 4.5639 4.1602

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