GENERAL INFO

Title: 000006662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1366.12265143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0762 2.6055 -1.5382 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2108 -133.2502 -138.9610 -14.8174 12.0753 8.2482

JOB |

Energies

Energy Value Units
SCF Done: -1366.12272788 Eh
Zero-point correction 0.264637 Eh
Thermal correction to Energy 0.287335 Eh
Thermal correction to Enthalpy 0.288279 Eh
Thermal correction to Gibbs Free Energy 0.211198 Eh
Sum of electronic and zero-point Energies -1365.858091 Eh
Sum of electronic and thermal Energies -1365.835393 Eh
Sum of electronic and thermal Enthalpies -1365.834449 Eh
Sum of electronic and thermal Free Energies -1365.911529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9940 -2.0553 -2.3302 4.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4068 -127.7066 -143.6512 -12.4034 -16.7787 -3.8826

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