GENERAL INFO

Title: 000016684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 3 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: -1041.84499311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5104 1.4192 1.0942 3.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9335 -88.3295 -97.2770 -10.9985 1.8088 4.8508

JOB |

Energies

Energy Value Units
SCF Done: -1041.84500243 Eh
Zero-point correction 0.153289 Eh
Thermal correction to Energy 0.166516 Eh
Thermal correction to Enthalpy 0.167461 Eh
Thermal correction to Gibbs Free Energy 0.113649 Eh
Sum of electronic and zero-point Energies -1041.691714 Eh
Sum of electronic and thermal Energies -1041.678486 Eh
Sum of electronic and thermal Enthalpies -1041.677542 Eh
Sum of electronic and thermal Free Energies -1041.731354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4472 -1.6043 -1.0387 3.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3990 -87.4445 -96.9652 11.6049 -1.7908 4.6071

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