GENERAL INFO

Title: 000263887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1182.79929446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8725 -2.8636 -2.4978 3.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4891 -124.7664 -114.6435 -14.7923 -7.6249 -8.3080

JOB |

Energies

Energy Value Units
SCF Done: -1182.79923570 Eh
Zero-point correction 0.279638 Eh
Thermal correction to Energy 0.295783 Eh
Thermal correction to Enthalpy 0.296727 Eh
Thermal correction to Gibbs Free Energy 0.235322 Eh
Sum of electronic and zero-point Energies -1182.519598 Eh
Sum of electronic and thermal Energies -1182.503453 Eh
Sum of electronic and thermal Enthalpies -1182.502509 Eh
Sum of electronic and thermal Free Energies -1182.563913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8261 2.9596 2.3996 3.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2127 -125.3152 -113.7723 14.8745 6.7272 -7.7850

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