GENERAL INFO

Title: 000081142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1214.16345482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4407 1.3307 0.8072 2.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5257 -117.1391 -112.8985 -0.1509 4.8327 -2.1166

JOB |

Energies

Energy Value Units
SCF Done: -1214.16347602 Eh
Zero-point correction 0.178473 Eh
Thermal correction to Energy 0.195084 Eh
Thermal correction to Enthalpy 0.196028 Eh
Thermal correction to Gibbs Free Energy 0.132186 Eh
Sum of electronic and zero-point Energies -1213.985003 Eh
Sum of electronic and thermal Energies -1213.968392 Eh
Sum of electronic and thermal Enthalpies -1213.967448 Eh
Sum of electronic and thermal Free Energies -1214.031290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3980 -1.4685 -0.6877 2.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0679 -117.0152 -112.3904 -2.2799 -5.4210 -1.3571

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