GENERAL INFO

Title: 000097423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -1252.22947807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -4.2786 -3.3068 5.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8338 -100.5847 -112.7270 -11.4259 -8.4449 -10.5435

JOB |

Energies

Energy Value Units
SCF Done: -1252.22944713 Eh
Zero-point correction 0.184317 Eh
Thermal correction to Energy 0.201317 Eh
Thermal correction to Enthalpy 0.202261 Eh
Thermal correction to Gibbs Free Energy 0.139103 Eh
Sum of electronic and zero-point Energies -1252.045131 Eh
Sum of electronic and thermal Energies -1252.028130 Eh
Sum of electronic and thermal Enthalpies -1252.027186 Eh
Sum of electronic and thermal Free Energies -1252.090344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 4.5262 3.2337 5.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8491 -93.6581 -113.6315 3.6750 11.2077 -7.1040

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