GENERAL INFO

Title: 000101216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 5 S 2
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: -1885.52778665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1106 2.1998 0.5120 7.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2645 -173.3654 -167.2317 -25.4700 3.3469 6.9016

JOB |

Energies

Energy Value Units
SCF Done: -1885.52783896 Eh
Zero-point correction 0.348544 Eh
Thermal correction to Energy 0.375238 Eh
Thermal correction to Enthalpy 0.376183 Eh
Thermal correction to Gibbs Free Energy 0.288892 Eh
Sum of electronic and zero-point Energies -1885.179295 Eh
Sum of electronic and thermal Energies -1885.152601 Eh
Sum of electronic and thermal Enthalpies -1885.151656 Eh
Sum of electronic and thermal Free Energies -1885.238947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3319 1.3077 0.4632 7.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7506 -165.2203 -167.6934 -29.5855 5.2498 6.4592

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