GENERAL INFO

Title: 000005332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2791
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: -1267.77054659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 -7.1672 0.3213 7.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9411 -118.7891 -111.8541 -23.7330 6.4575 -8.7609

JOB |

Energies

Energy Value Units
SCF Done: -1267.77049468 Eh
Zero-point correction 0.225140 Eh
Thermal correction to Energy 0.243763 Eh
Thermal correction to Enthalpy 0.244707 Eh
Thermal correction to Gibbs Free Energy 0.176953 Eh
Sum of electronic and zero-point Energies -1267.545355 Eh
Sum of electronic and thermal Energies -1267.526732 Eh
Sum of electronic and thermal Enthalpies -1267.525788 Eh
Sum of electronic and thermal Free Energies -1267.593542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2117 -6.3849 -2.8922 7.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9151 -116.9285 -119.8090 -20.9060 -5.6989 -8.0949

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