GENERAL INFO

Title: 000004229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1482
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: -1540.56154008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3596 7.1454 -1.6869 9.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1561 -161.2346 -163.2138 -2.6815 8.2501 6.6254

JOB |

Energies

Energy Value Units
SCF Done: -1540.56155834 Eh
Zero-point correction 0.324382 Eh
Thermal correction to Energy 0.348129 Eh
Thermal correction to Enthalpy 0.349073 Eh
Thermal correction to Gibbs Free Energy 0.269387 Eh
Sum of electronic and zero-point Energies -1540.237176 Eh
Sum of electronic and thermal Energies -1540.213429 Eh
Sum of electronic and thermal Enthalpies -1540.212485 Eh
Sum of electronic and thermal Free Energies -1540.292172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8492 -7.2954 -2.6302 9.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5076 -157.5496 -165.4467 -3.9183 -7.8501 -4.9136

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