GENERAL INFO

Title: 000087725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1326.85715193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6178 5.5038 4.5382 9.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9806 -115.1656 -131.2910 7.1399 -6.7857 -0.8711

JOB |

Energies

Energy Value Units
SCF Done: -1326.85722105 Eh
Zero-point correction 0.237913 Eh
Thermal correction to Energy 0.258593 Eh
Thermal correction to Enthalpy 0.259537 Eh
Thermal correction to Gibbs Free Energy 0.187123 Eh
Sum of electronic and zero-point Energies -1326.619308 Eh
Sum of electronic and thermal Energies -1326.598628 Eh
Sum of electronic and thermal Enthalpies -1326.597684 Eh
Sum of electronic and thermal Free Energies -1326.670098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0717 -3.7835 -6.5116 9.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3138 -119.6434 -130.8414 -5.5887 3.6836 4.2207

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