GENERAL INFO

Title: 000119474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1254.78898179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9688 -2.4877 2.3344 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4150 -113.2606 -109.1801 3.5111 0.3196 -7.8965

JOB |

Energies

Energy Value Units
SCF Done: -1254.78897492 Eh
Zero-point correction 0.228969 Eh
Thermal correction to Energy 0.248241 Eh
Thermal correction to Enthalpy 0.249185 Eh
Thermal correction to Gibbs Free Energy 0.178372 Eh
Sum of electronic and zero-point Energies -1254.560006 Eh
Sum of electronic and thermal Energies -1254.540734 Eh
Sum of electronic and thermal Enthalpies -1254.539790 Eh
Sum of electronic and thermal Free Energies -1254.610603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9763 -2.4731 2.3469 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6356 -113.2973 -108.9358 3.5389 0.6184 -7.8779

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