GENERAL INFO

Title: 000245701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3S
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: -1159.65123740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6434 2.9522 0.2450 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1104 -110.2081 -102.6589 1.9765 5.7825 -2.2089

JOB |

Energies

Energy Value Units
SCF Done: -1159.65130474 Eh
Zero-point correction 0.240681 Eh
Thermal correction to Energy 0.256529 Eh
Thermal correction to Enthalpy 0.257473 Eh
Thermal correction to Gibbs Free Energy 0.195294 Eh
Sum of electronic and zero-point Energies -1159.410624 Eh
Sum of electronic and thermal Energies -1159.394776 Eh
Sum of electronic and thermal Enthalpies -1159.393832 Eh
Sum of electronic and thermal Free Energies -1159.456010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5219 2.8291 -1.4592 6.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7309 -110.9946 -103.1094 7.3761 3.8672 2.7255

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