GENERAL INFO

Title: 000145900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1520.73464974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0110 1.9129 0.9784 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7296 -149.2702 -157.6159 18.8120 8.3600 1.6757

JOB |

Energies

Energy Value Units
SCF Done: -1520.73457728 Eh
Zero-point correction 0.334221 Eh
Thermal correction to Energy 0.359905 Eh
Thermal correction to Enthalpy 0.360850 Eh
Thermal correction to Gibbs Free Energy 0.275049 Eh
Sum of electronic and zero-point Energies -1520.400356 Eh
Sum of electronic and thermal Energies -1520.374672 Eh
Sum of electronic and thermal Enthalpies -1520.373728 Eh
Sum of electronic and thermal Free Energies -1520.459529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0153 -1.6713 -1.3467 2.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4100 -151.5273 -156.9164 -16.4716 -11.9962 2.5088

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