GENERAL INFO

Title: 000177919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 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: -1421.42586873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9635 2.3739 -3.7051 4.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3668 -122.6085 -130.3291 -16.4879 11.1909 5.9531

JOB |

Energies

Energy Value Units
SCF Done: -1421.42587146 Eh
Zero-point correction 0.283560 Eh
Thermal correction to Energy 0.306406 Eh
Thermal correction to Enthalpy 0.307350 Eh
Thermal correction to Gibbs Free Energy 0.229183 Eh
Sum of electronic and zero-point Energies -1421.142311 Eh
Sum of electronic and thermal Energies -1421.119465 Eh
Sum of electronic and thermal Enthalpies -1421.118521 Eh
Sum of electronic and thermal Free Energies -1421.196688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8018 2.6047 3.5868 4.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4560 -118.0315 -131.4333 12.1387 12.0576 -4.8474

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