GENERAL INFO

Title: 000099544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63421
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: -1177.21511525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8003 0.4419 2.1149 3.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1681 -99.8179 -109.0330 2.7526 15.6376 0.3279

JOB |

Energies

Energy Value Units
SCF Done: -1177.21508041 Eh
Zero-point correction 0.192844 Eh
Thermal correction to Energy 0.209833 Eh
Thermal correction to Enthalpy 0.210778 Eh
Thermal correction to Gibbs Free Energy 0.145414 Eh
Sum of electronic and zero-point Energies -1177.022236 Eh
Sum of electronic and thermal Energies -1177.005247 Eh
Sum of electronic and thermal Enthalpies -1177.004303 Eh
Sum of electronic and thermal Free Energies -1177.069667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6939 2.1699 -0.7395 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1252 -104.3578 -102.7204 -13.8159 5.9622 3.9507

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