GENERAL INFO

Title: 000106351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -1388.07435417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3031 0.3916 -8.2501 8.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2616 -139.1887 -142.7342 10.6046 -2.7649 -5.2678

JOB |

Energies

Energy Value Units
SCF Done: -1388.07425651 Eh
Zero-point correction 0.283619 Eh
Thermal correction to Energy 0.304757 Eh
Thermal correction to Enthalpy 0.305701 Eh
Thermal correction to Gibbs Free Energy 0.233091 Eh
Sum of electronic and zero-point Energies -1387.790637 Eh
Sum of electronic and thermal Energies -1387.769500 Eh
Sum of electronic and thermal Enthalpies -1387.768556 Eh
Sum of electronic and thermal Free Energies -1387.841166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4551 2.1343 7.3093 8.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1735 -139.1144 -135.3192 -7.1453 1.8056 -6.6618

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