GENERAL INFO

Title: 000109587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 5 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: -1334.30454627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4041 1.0807 0.9936 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0193 -121.8410 -134.4138 -0.4394 -9.6170 5.5751

JOB |

Energies

Energy Value Units
SCF Done: -1334.30453731 Eh
Zero-point correction 0.306551 Eh
Thermal correction to Energy 0.328494 Eh
Thermal correction to Enthalpy 0.329439 Eh
Thermal correction to Gibbs Free Energy 0.251149 Eh
Sum of electronic and zero-point Energies -1333.997987 Eh
Sum of electronic and thermal Energies -1333.976043 Eh
Sum of electronic and thermal Enthalpies -1333.975099 Eh
Sum of electronic and thermal Free Energies -1334.053388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4765 1.0459 -0.3672 6.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7500 -128.1260 -128.9268 -7.7813 -4.4796 -8.3014

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