GENERAL INFO

Title: 000071244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1654.92461692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 -3.1455 -0.0961 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6233 -133.3404 -124.9527 -23.8342 -1.9725 4.4186

JOB |

Energies

Energy Value Units
SCF Done: -1654.92457276 Eh
Zero-point correction 0.259882 Eh
Thermal correction to Energy 0.280345 Eh
Thermal correction to Enthalpy 0.281289 Eh
Thermal correction to Gibbs Free Energy 0.208448 Eh
Sum of electronic and zero-point Energies -1654.664691 Eh
Sum of electronic and thermal Energies -1654.644228 Eh
Sum of electronic and thermal Enthalpies -1654.643284 Eh
Sum of electronic and thermal Free Energies -1654.716125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7532 2.9555 0.7996 3.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4894 -125.4762 -124.8709 22.8017 6.6354 1.3498

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