GENERAL INFO

Title: 000184287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 7 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: -1864.13174519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3644 -1.2468 4.6764 7.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6405 -194.4486 -192.5310 -11.8019 8.6282 -2.6690

JOB |

Energies

Energy Value Units
SCF Done: -1864.13172922 Eh
Zero-point correction 0.434102 Eh
Thermal correction to Energy 0.465724 Eh
Thermal correction to Enthalpy 0.466668 Eh
Thermal correction to Gibbs Free Energy 0.368394 Eh
Sum of electronic and zero-point Energies -1863.697628 Eh
Sum of electronic and thermal Energies -1863.666005 Eh
Sum of electronic and thermal Enthalpies -1863.665061 Eh
Sum of electronic and thermal Free Energies -1863.763335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4416 -0.5046 4.7257 7.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4739 -196.2214 -190.0035 -7.5728 -12.0707 1.1685

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