GENERAL INFO

Title: 000211712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3S2
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: -1658.26518159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6508 -1.6981 0.0624 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3911 -149.0345 -141.0022 10.9481 0.1452 -8.1027

JOB |

Energies

Energy Value Units
SCF Done: -1658.26518530 Eh
Zero-point correction 0.313861 Eh
Thermal correction to Energy 0.336433 Eh
Thermal correction to Enthalpy 0.337377 Eh
Thermal correction to Gibbs Free Energy 0.258524 Eh
Sum of electronic and zero-point Energies -1657.951324 Eh
Sum of electronic and thermal Energies -1657.928752 Eh
Sum of electronic and thermal Enthalpies -1657.927808 Eh
Sum of electronic and thermal Free Energies -1658.006661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6127 -1.7068 0.1494 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3632 -148.6642 -140.1268 11.4972 0.2192 -7.3999

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