GENERAL INFO

Title: 000113148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 2 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: -1509.04931917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2880 -2.4227 -7.6502 9.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7428 -151.1470 -179.0968 0.1725 21.4287 -10.1335

JOB |

Energies

Energy Value Units
SCF Done: -1509.04939546 Eh
Zero-point correction 0.407219 Eh
Thermal correction to Energy 0.434116 Eh
Thermal correction to Enthalpy 0.435061 Eh
Thermal correction to Gibbs Free Energy 0.344580 Eh
Sum of electronic and zero-point Energies -1508.642177 Eh
Sum of electronic and thermal Energies -1508.615279 Eh
Sum of electronic and thermal Enthalpies -1508.614335 Eh
Sum of electronic and thermal Free Energies -1508.704816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4515 2.8860 -7.3691 9.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1651 -154.4371 -173.8549 0.8099 -20.5749 15.1152

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