GENERAL INFO

Title: 000180493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1583.40351271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2204 5.4322 -1.1161 6.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3101 -150.2547 -173.9104 -12.6727 21.0613 -2.2321

JOB |

Energies

Energy Value Units
SCF Done: -1583.40352683 Eh
Zero-point correction 0.405697 Eh
Thermal correction to Energy 0.433773 Eh
Thermal correction to Enthalpy 0.434717 Eh
Thermal correction to Gibbs Free Energy 0.343541 Eh
Sum of electronic and zero-point Energies -1582.997830 Eh
Sum of electronic and thermal Energies -1582.969754 Eh
Sum of electronic and thermal Enthalpies -1582.968809 Eh
Sum of electronic and thermal Free Energies -1583.059985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2291 5.5386 0.1172 6.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7738 -151.6256 -172.4315 15.3682 18.0696 0.3375

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