GENERAL INFO

Title: 000243504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO4S
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: -1489.84260245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 3.0654 -2.7800 4.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3429 -152.4723 -157.8986 -10.2513 7.5546 3.8417

JOB |

Energies

Energy Value Units
SCF Done: -1489.84256616 Eh
Zero-point correction 0.377405 Eh
Thermal correction to Energy 0.404076 Eh
Thermal correction to Enthalpy 0.405020 Eh
Thermal correction to Gibbs Free Energy 0.315579 Eh
Sum of electronic and zero-point Energies -1489.465161 Eh
Sum of electronic and thermal Energies -1489.438490 Eh
Sum of electronic and thermal Enthalpies -1489.437546 Eh
Sum of electronic and thermal Free Energies -1489.526987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 -2.8003 -3.1157 4.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7883 -152.0641 -159.7307 -5.3355 -11.2135 -3.7846

Report data Creative Commons License
This HTML file Creative Commons License