GENERAL INFO

Title: 000005002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1526.37145822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1633 -0.0064 0.1040 1.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0777 -152.5449 -166.0945 26.3898 -17.7879 2.4463

JOB |

Energies

Energy Value Units
SCF Done: -1526.37147525 Eh
Zero-point correction 0.422429 Eh
Thermal correction to Energy 0.447914 Eh
Thermal correction to Enthalpy 0.448858 Eh
Thermal correction to Gibbs Free Energy 0.364122 Eh
Sum of electronic and zero-point Energies -1525.949046 Eh
Sum of electronic and thermal Energies -1525.923561 Eh
Sum of electronic and thermal Enthalpies -1525.922617 Eh
Sum of electronic and thermal Free Energies -1526.007353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 0.0412 0.1152 1.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9795 -154.1875 -165.9464 26.2522 -18.9087 2.1424

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