GENERAL INFO

Title: 000270106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O4S
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: -1547.58122150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6807 3.5623 -2.7586 6.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4887 -167.0025 -163.8574 -24.0115 -1.3227 1.8354

JOB |

Energies

Energy Value Units
SCF Done: -1547.58105148 Eh
Zero-point correction 0.448117 Eh
Thermal correction to Energy 0.473338 Eh
Thermal correction to Enthalpy 0.474282 Eh
Thermal correction to Gibbs Free Energy 0.391266 Eh
Sum of electronic and zero-point Energies -1547.132934 Eh
Sum of electronic and thermal Energies -1547.107714 Eh
Sum of electronic and thermal Enthalpies -1547.106770 Eh
Sum of electronic and thermal Free Energies -1547.189785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4083 3.6643 -3.0575 6.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6207 -165.5107 -169.8853 4.5436 -21.3620 3.3979

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