GENERAL INFO

Title: 000158462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 4 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: -1694.17957161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3466 -2.8630 -0.8324 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1642 -132.8408 -129.9039 -22.4116 -5.8004 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -1694.17952876 Eh
Zero-point correction 0.289309 Eh
Thermal correction to Energy 0.311502 Eh
Thermal correction to Enthalpy 0.312446 Eh
Thermal correction to Gibbs Free Energy 0.233892 Eh
Sum of electronic and zero-point Energies -1693.890220 Eh
Sum of electronic and thermal Energies -1693.868027 Eh
Sum of electronic and thermal Enthalpies -1693.867083 Eh
Sum of electronic and thermal Free Energies -1693.945637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6074 2.5803 1.4101 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0659 -127.3276 -131.6452 19.3113 10.2227 -0.9576

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