GENERAL INFO

Title: 000041954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4 S 1
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: -1257.92665307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1117 -1.6259 4.1591 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3436 -121.8443 -118.7537 9.3682 29.5112 1.4037

JOB |

Energies

Energy Value Units
SCF Done: -1257.92661693 Eh
Zero-point correction 0.281151 Eh
Thermal correction to Energy 0.300428 Eh
Thermal correction to Enthalpy 0.301372 Eh
Thermal correction to Gibbs Free Energy 0.231567 Eh
Sum of electronic and zero-point Energies -1257.645466 Eh
Sum of electronic and thermal Energies -1257.626189 Eh
Sum of electronic and thermal Enthalpies -1257.625245 Eh
Sum of electronic and thermal Free Energies -1257.695050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1144 -1.0464 4.3404 4.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9326 -120.7866 -119.5323 12.5729 26.5844 2.9843

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