GENERAL INFO

Title: 000119376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1601.64949721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3741 6.2804 2.1299 6.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8263 -163.0813 -165.8562 4.2557 -33.3204 3.5935

JOB |

Energies

Energy Value Units
SCF Done: -1601.64948064 Eh
Zero-point correction 0.438516 Eh
Thermal correction to Energy 0.466773 Eh
Thermal correction to Enthalpy 0.467717 Eh
Thermal correction to Gibbs Free Energy 0.374164 Eh
Sum of electronic and zero-point Energies -1601.210964 Eh
Sum of electronic and thermal Energies -1601.182708 Eh
Sum of electronic and thermal Enthalpies -1601.181763 Eh
Sum of electronic and thermal Free Energies -1601.275317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3928 6.5600 0.9489 6.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6508 -161.0008 -168.6043 14.8744 -31.0341 -0.3127

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