GENERAL INFO

Title: 000187189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1313.43816256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5997 -4.1487 0.0258 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1644 -128.8062 -122.8733 -16.7247 2.1351 -3.9200

JOB |

Energies

Energy Value Units
SCF Done: -1313.43810917 Eh
Zero-point correction 0.300365 Eh
Thermal correction to Energy 0.321192 Eh
Thermal correction to Enthalpy 0.322136 Eh
Thermal correction to Gibbs Free Energy 0.246512 Eh
Sum of electronic and zero-point Energies -1313.137745 Eh
Sum of electronic and thermal Energies -1313.116917 Eh
Sum of electronic and thermal Enthalpies -1313.115973 Eh
Sum of electronic and thermal Free Energies -1313.191597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3533 3.8366 2.1674 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4895 -131.8983 -119.3070 -13.1747 -10.5786 0.9327

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