GENERAL INFO

Title: 000056114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 4 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: -1659.38138403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3994 2.8955 -3.6370 7.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1494 -184.4203 -168.9926 6.7003 -5.8293 1.5728

JOB |

Energies

Energy Value Units
SCF Done: -1659.38128536 Eh
Zero-point correction 0.496957 Eh
Thermal correction to Energy 0.529406 Eh
Thermal correction to Enthalpy 0.530350 Eh
Thermal correction to Gibbs Free Energy 0.429921 Eh
Sum of electronic and zero-point Energies -1658.884328 Eh
Sum of electronic and thermal Energies -1658.851880 Eh
Sum of electronic and thermal Enthalpies -1658.850935 Eh
Sum of electronic and thermal Free Energies -1658.951365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1450 -4.5216 3.6241 7.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0129 -188.1928 -168.5977 0.4836 2.8337 1.4890

Report data Creative Commons License
This HTML file Creative Commons License