GENERAL INFO

Title: 000004849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 5 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: -1540.60514556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3345 7.2398 3.5476 9.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5676 -147.6053 -158.7095 -21.3438 -3.3137 -9.8412

JOB |

Energies

Energy Value Units
SCF Done: -1540.60527304 Eh
Zero-point correction 0.325066 Eh
Thermal correction to Energy 0.349205 Eh
Thermal correction to Enthalpy 0.350149 Eh
Thermal correction to Gibbs Free Energy 0.270178 Eh
Sum of electronic and zero-point Energies -1540.280207 Eh
Sum of electronic and thermal Energies -1540.256068 Eh
Sum of electronic and thermal Enthalpies -1540.255124 Eh
Sum of electronic and thermal Free Energies -1540.335095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0886 7.0536 2.5775 9.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4563 -144.0733 -156.2571 -20.0307 -1.6900 -9.6562

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