GENERAL INFO

Title: 000132544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 4 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: -1622.24029280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0360 7.5140 -1.0000 8.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7299 -184.5832 -182.8735 -20.3783 12.3908 -1.0055

JOB |

Energies

Energy Value Units
SCF Done: -1622.24011867 Eh
Zero-point correction 0.504710 Eh
Thermal correction to Energy 0.532556 Eh
Thermal correction to Enthalpy 0.533500 Eh
Thermal correction to Gibbs Free Energy 0.444938 Eh
Sum of electronic and zero-point Energies -1621.735409 Eh
Sum of electronic and thermal Energies -1621.707563 Eh
Sum of electronic and thermal Enthalpies -1621.706618 Eh
Sum of electronic and thermal Free Energies -1621.795181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 8.4924 1.1596 8.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7540 -197.8372 -182.5950 -3.4057 11.6850 -5.6826

Report data Creative Commons License
This HTML file Creative Commons License