GENERAL INFO

Title: 000149222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1177.21488553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1911 2.5832 -2.9995 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0140 -101.5519 -108.4913 -20.4516 -7.4972 -2.7208

JOB |

Energies

Energy Value Units
SCF Done: -1177.21487235 Eh
Zero-point correction 0.192843 Eh
Thermal correction to Energy 0.209804 Eh
Thermal correction to Enthalpy 0.210749 Eh
Thermal correction to Gibbs Free Energy 0.145609 Eh
Sum of electronic and zero-point Energies -1177.022029 Eh
Sum of electronic and thermal Energies -1177.005068 Eh
Sum of electronic and thermal Enthalpies -1177.004124 Eh
Sum of electronic and thermal Free Energies -1177.069263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1021 1.5265 -3.6802 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2630 -101.3674 -106.1282 -22.3963 -0.4150 -2.9231

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