GENERAL INFO

Title: 000132917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 1 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: -1719.58684601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 1.1703 -3.0828 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4635 -171.9030 -182.6900 5.2911 -11.5603 3.6015

JOB |

Energies

Energy Value Units
SCF Done: -1719.58682409 Eh
Zero-point correction 0.440332 Eh
Thermal correction to Energy 0.470492 Eh
Thermal correction to Enthalpy 0.471436 Eh
Thermal correction to Gibbs Free Energy 0.371390 Eh
Sum of electronic and zero-point Energies -1719.146492 Eh
Sum of electronic and thermal Energies -1719.116332 Eh
Sum of electronic and thermal Enthalpies -1719.115388 Eh
Sum of electronic and thermal Free Energies -1719.215434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 1.1961 3.0728 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2602 -172.5660 -182.3621 -5.1556 -10.1061 -4.3111

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