GENERAL INFO

Title: 000066785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 4 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: -1078.88106773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7127 6.2631 -3.5143 8.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2343 -83.6783 -88.2496 -0.5026 -13.3210 6.6343

JOB |

Energies

Energy Value Units
SCF Done: -1078.88107222 Eh
Zero-point correction 0.151181 Eh
Thermal correction to Energy 0.165039 Eh
Thermal correction to Enthalpy 0.165983 Eh
Thermal correction to Gibbs Free Energy 0.110096 Eh
Sum of electronic and zero-point Energies -1078.729891 Eh
Sum of electronic and thermal Energies -1078.716033 Eh
Sum of electronic and thermal Enthalpies -1078.715089 Eh
Sum of electronic and thermal Free Energies -1078.770976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4146 6.0350 4.1572 8.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9398 -82.1785 -88.9341 4.1048 -11.4160 -5.8071

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