GENERAL INFO

Title: 000165526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -1311.31437120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1305 1.5291 -4.4023 5.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0201 -126.9877 -126.8254 -4.0763 -6.1427 0.8993

JOB |

Energies

Energy Value Units
SCF Done: -1311.31435834 Eh
Zero-point correction 0.272213 Eh
Thermal correction to Energy 0.291527 Eh
Thermal correction to Enthalpy 0.292471 Eh
Thermal correction to Gibbs Free Energy 0.220458 Eh
Sum of electronic and zero-point Energies -1311.042146 Eh
Sum of electronic and thermal Energies -1311.022831 Eh
Sum of electronic and thermal Enthalpies -1311.021887 Eh
Sum of electronic and thermal Free Energies -1311.093900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1889 1.4343 -4.3923 5.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6272 -127.4210 -126.4263 -4.5696 -6.1662 1.2358

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