GENERAL INFO

Title: 000105605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1404.15605893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3407 0.7380 3.7455 10.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8616 -134.6166 -127.2771 -5.1770 19.8194 11.9890

JOB |

Energies

Energy Value Units
SCF Done: -1404.15608682 Eh
Zero-point correction 0.272347 Eh
Thermal correction to Energy 0.294538 Eh
Thermal correction to Enthalpy 0.295482 Eh
Thermal correction to Gibbs Free Energy 0.218862 Eh
Sum of electronic and zero-point Energies -1403.883740 Eh
Sum of electronic and thermal Energies -1403.861549 Eh
Sum of electronic and thermal Enthalpies -1403.860605 Eh
Sum of electronic and thermal Free Energies -1403.937225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7903 2.0084 1.3960 10.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2254 -113.0166 -143.3239 11.9246 10.2970 -4.5889

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