GENERAL INFO

Title: 000005330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 O 3 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: -1267.72991575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 6.2949 1.6133 6.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6728 -109.2773 -112.6023 24.0213 -3.6801 -16.7589

JOB |

Energies

Energy Value Units
SCF Done: -1267.72987715 Eh
Zero-point correction 0.223601 Eh
Thermal correction to Energy 0.242378 Eh
Thermal correction to Enthalpy 0.243322 Eh
Thermal correction to Gibbs Free Energy 0.175082 Eh
Sum of electronic and zero-point Energies -1267.506276 Eh
Sum of electronic and thermal Energies -1267.487500 Eh
Sum of electronic and thermal Enthalpies -1267.486555 Eh
Sum of electronic and thermal Free Energies -1267.554795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0816 5.1013 -3.9016 6.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9090 -104.9340 -124.0686 -21.8349 5.2355 11.0274

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