GENERAL INFO

Title: 000213534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3S
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: -1218.46819304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2469 1.8106 5.1258 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3313 -115.5032 -129.1144 -7.7844 -1.5298 -3.1345

JOB |

Energies

Energy Value Units
SCF Done: -1218.46818842 Eh
Zero-point correction 0.239505 Eh
Thermal correction to Energy 0.256172 Eh
Thermal correction to Enthalpy 0.257116 Eh
Thermal correction to Gibbs Free Energy 0.196330 Eh
Sum of electronic and zero-point Energies -1218.228683 Eh
Sum of electronic and thermal Energies -1218.212017 Eh
Sum of electronic and thermal Enthalpies -1218.211073 Eh
Sum of electronic and thermal Free Energies -1218.271858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3508 -1.4414 -5.2355 5.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8947 -115.4663 -129.5082 6.8628 2.3320 -1.7305

Report data Creative Commons License
This HTML file Creative Commons License