GENERAL INFO

Title: 000122239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1389.34707240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3065 4.0322 -0.1898 4.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1359 -141.2098 -139.8168 5.0837 3.7694 -4.1256

JOB |

Energies

Energy Value Units
SCF Done: -1389.34702569 Eh
Zero-point correction 0.306784 Eh
Thermal correction to Energy 0.329709 Eh
Thermal correction to Enthalpy 0.330653 Eh
Thermal correction to Gibbs Free Energy 0.252499 Eh
Sum of electronic and zero-point Energies -1389.040241 Eh
Sum of electronic and thermal Energies -1389.017317 Eh
Sum of electronic and thermal Enthalpies -1389.016373 Eh
Sum of electronic and thermal Free Energies -1389.094526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4152 -3.7630 1.2724 4.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1055 -137.7003 -142.8605 3.7586 -6.8341 3.6234

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