GENERAL INFO

Title: 000155515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1466.59753218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2741 0.6589 -4.0811 9.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5703 -147.5058 -155.6930 -25.4176 -2.0445 7.9284

JOB |

Energies

Energy Value Units
SCF Done: -1466.59751073 Eh
Zero-point correction 0.339407 Eh
Thermal correction to Energy 0.364881 Eh
Thermal correction to Enthalpy 0.365825 Eh
Thermal correction to Gibbs Free Energy 0.279554 Eh
Sum of electronic and zero-point Energies -1466.258103 Eh
Sum of electronic and thermal Energies -1466.232629 Eh
Sum of electronic and thermal Enthalpies -1466.231685 Eh
Sum of electronic and thermal Free Energies -1466.317957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2574 -0.3636 4.1515 9.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1951 -148.2821 -155.8925 26.0116 1.5765 7.3013

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