GENERAL INFO

Title: 000123932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1139.27340814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8019 0.1767 3.4282 13.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7827 -90.2989 -97.8673 9.2308 -0.4278 0.9000

JOB |

Energies

Energy Value Units
SCF Done: -1139.27335588 Eh
Zero-point correction 0.184844 Eh
Thermal correction to Energy 0.202683 Eh
Thermal correction to Enthalpy 0.203628 Eh
Thermal correction to Gibbs Free Energy 0.136248 Eh
Sum of electronic and zero-point Energies -1139.088512 Eh
Sum of electronic and thermal Energies -1139.070672 Eh
Sum of electronic and thermal Enthalpies -1139.069728 Eh
Sum of electronic and thermal Free Energies -1139.137107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9103 2.1666 2.0725 13.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7698 -93.0618 -94.5689 5.2614 -9.9313 -3.6813

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