GENERAL INFO

Title: 000215197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3S
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: -1180.57619907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3078 1.6525 1.6395 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4687 -101.2198 -115.4911 -1.9530 -8.7048 -1.2114

JOB |

Energies

Energy Value Units
SCF Done: -1180.57620659 Eh
Zero-point correction 0.232626 Eh
Thermal correction to Energy 0.250626 Eh
Thermal correction to Enthalpy 0.251570 Eh
Thermal correction to Gibbs Free Energy 0.185342 Eh
Sum of electronic and zero-point Energies -1180.343581 Eh
Sum of electronic and thermal Energies -1180.325581 Eh
Sum of electronic and thermal Enthalpies -1180.324637 Eh
Sum of electronic and thermal Free Energies -1180.390864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 1.7227 1.5615 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2000 -101.6021 -116.1194 -2.8433 -8.1623 -2.0275

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