GENERAL INFO

Title: 000003185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 3 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: -1602.59859482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5314 2.5730 3.9397 4.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6199 -181.0352 -177.0527 -9.1779 33.4544 6.2490

JOB |

Energies

Energy Value Units
SCF Done: -1602.59858687 Eh
Zero-point correction 0.443684 Eh
Thermal correction to Energy 0.472602 Eh
Thermal correction to Enthalpy 0.473547 Eh
Thermal correction to Gibbs Free Energy 0.377893 Eh
Sum of electronic and zero-point Energies -1602.154903 Eh
Sum of electronic and thermal Energies -1602.125984 Eh
Sum of electronic and thermal Enthalpies -1602.125040 Eh
Sum of electronic and thermal Free Energies -1602.220694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -3.1112 3.5481 4.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9010 -179.1113 -175.8963 -5.1238 -34.5555 -7.2863

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