GENERAL INFO

Title: 000052933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33705
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: -1334.28276175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 -3.2081 4.3223 5.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2557 -123.6553 -126.8384 -11.4915 -4.5900 10.5956

JOB |

Energies

Energy Value Units
SCF Done: -1334.28274127 Eh
Zero-point correction 0.303574 Eh
Thermal correction to Energy 0.326617 Eh
Thermal correction to Enthalpy 0.327561 Eh
Thermal correction to Gibbs Free Energy 0.250614 Eh
Sum of electronic and zero-point Energies -1333.979168 Eh
Sum of electronic and thermal Energies -1333.956124 Eh
Sum of electronic and thermal Enthalpies -1333.955180 Eh
Sum of electronic and thermal Free Energies -1334.032127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3730 1.8234 4.8852 5.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1259 -128.5493 -132.1415 -0.0827 6.2127 -6.2232

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