GENERAL INFO

Title: 000119560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90473
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: -1520.80820757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8495 -1.2528 0.1088 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2892 -166.9535 -154.9775 -4.9655 -6.9076 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -1520.80823191 Eh
Zero-point correction 0.336121 Eh
Thermal correction to Energy 0.361203 Eh
Thermal correction to Enthalpy 0.362147 Eh
Thermal correction to Gibbs Free Energy 0.279029 Eh
Sum of electronic and zero-point Energies -1520.472111 Eh
Sum of electronic and thermal Energies -1520.447029 Eh
Sum of electronic and thermal Enthalpies -1520.446085 Eh
Sum of electronic and thermal Free Energies -1520.529203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8643 -1.1797 0.3689 2.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2687 -165.8275 -154.9424 -6.3218 -7.1300 2.1740

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