GENERAL INFO

Title: 000084112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1309.92241075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7531 -3.3066 -5.5173 7.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0244 -129.5405 -121.6177 -17.5460 11.9150 0.2245

JOB |

Energies

Energy Value Units
SCF Done: -1309.92242035 Eh
Zero-point correction 0.243832 Eh
Thermal correction to Energy 0.264637 Eh
Thermal correction to Enthalpy 0.265581 Eh
Thermal correction to Gibbs Free Energy 0.190075 Eh
Sum of electronic and zero-point Energies -1309.678589 Eh
Sum of electronic and thermal Energies -1309.657784 Eh
Sum of electronic and thermal Enthalpies -1309.656840 Eh
Sum of electronic and thermal Free Energies -1309.732346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6558 2.8822 -5.8130 7.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2916 -129.2408 -121.9722 -17.8069 -11.9132 0.6170

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