GENERAL INFO

Title: 000257072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3S
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: -1300.76236991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1667 1.4309 2.5549 3.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6159 -129.2887 -134.9805 6.7265 7.0324 -11.2061

JOB |

Energies

Energy Value Units
SCF Done: -1300.76234905 Eh
Zero-point correction 0.361332 Eh
Thermal correction to Energy 0.384143 Eh
Thermal correction to Enthalpy 0.385087 Eh
Thermal correction to Gibbs Free Energy 0.307533 Eh
Sum of electronic and zero-point Energies -1300.401017 Eh
Sum of electronic and thermal Energies -1300.378206 Eh
Sum of electronic and thermal Enthalpies -1300.377262 Eh
Sum of electronic and thermal Free Energies -1300.454816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 -1.5873 -2.4909 3.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3820 -130.4349 -134.3205 -6.5746 -6.0537 -11.5479

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