GENERAL INFO

Title: 000217966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O4S
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: -1466.83490730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4657 0.1473 3.4521 3.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2033 -140.6308 -144.4068 2.8641 -2.6032 -12.6200

JOB |

Energies

Energy Value Units
SCF Done: -1466.83474126 Eh
Zero-point correction 0.344609 Eh
Thermal correction to Energy 0.367662 Eh
Thermal correction to Enthalpy 0.368606 Eh
Thermal correction to Gibbs Free Energy 0.286645 Eh
Sum of electronic and zero-point Energies -1466.490132 Eh
Sum of electronic and thermal Energies -1466.467080 Eh
Sum of electronic and thermal Enthalpies -1466.466135 Eh
Sum of electronic and thermal Free Energies -1466.548096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3027 1.1399 3.3312 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3981 -138.5861 -142.5484 -4.5938 11.9381 5.7808

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