GENERAL INFO

Title: 000131261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1510.38196153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1177 2.7463 -2.7394 5.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9581 -172.7951 -167.5180 -29.4947 7.8354 5.7234

JOB |

Energies

Energy Value Units
SCF Done: -1510.38196836 Eh
Zero-point correction 0.430557 Eh
Thermal correction to Energy 0.457681 Eh
Thermal correction to Enthalpy 0.458625 Eh
Thermal correction to Gibbs Free Energy 0.367691 Eh
Sum of electronic and zero-point Energies -1509.951411 Eh
Sum of electronic and thermal Energies -1509.924287 Eh
Sum of electronic and thermal Enthalpies -1509.923343 Eh
Sum of electronic and thermal Free Energies -1510.014278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9235 2.1091 -1.8219 5.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4754 -159.0249 -164.5607 -24.1564 -0.6112 1.6385

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