GENERAL INFO

Title: 000042108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1488.78109995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6565 4.4747 0.1157 5.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7639 -140.4204 -150.2267 -7.4834 -3.8506 -1.3402

JOB |

Energies

Energy Value Units
SCF Done: -1488.78106871 Eh
Zero-point correction 0.357820 Eh
Thermal correction to Energy 0.383068 Eh
Thermal correction to Enthalpy 0.384012 Eh
Thermal correction to Gibbs Free Energy 0.300211 Eh
Sum of electronic and zero-point Energies -1488.423249 Eh
Sum of electronic and thermal Energies -1488.398001 Eh
Sum of electronic and thermal Enthalpies -1488.397057 Eh
Sum of electronic and thermal Free Energies -1488.480858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0316 4.7262 -0.7905 5.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4493 -141.2176 -151.3945 7.3341 -4.2225 1.7288

Report data Creative Commons License
This HTML file Creative Commons License