GENERAL INFO

Title: 000004083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1520.36608558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6512 -0.7667 3.6675 14.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8152 -174.6759 -178.9868 16.4742 44.3056 -6.7858

JOB |

Energies

Energy Value Units
SCF Done: -1520.36615722 Eh
Zero-point correction 0.323584 Eh
Thermal correction to Energy 0.348095 Eh
Thermal correction to Enthalpy 0.349039 Eh
Thermal correction to Gibbs Free Energy 0.265298 Eh
Sum of electronic and zero-point Energies -1520.042573 Eh
Sum of electronic and thermal Energies -1520.018062 Eh
Sum of electronic and thermal Enthalpies -1520.017118 Eh
Sum of electronic and thermal Free Energies -1520.100859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7646 -0.0113 -3.0358 13.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6707 -170.0456 -182.8796 -6.0909 45.6054 9.0225

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