GENERAL INFO

Title: 000006628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1042.96584885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3988 0.3174 1.8902 5.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3572 -103.5577 -87.7316 -6.2858 4.9295 -7.4969

JOB |

Energies

Energy Value Units
SCF Done: -1042.96580292 Eh
Zero-point correction 0.171336 Eh
Thermal correction to Energy 0.186790 Eh
Thermal correction to Enthalpy 0.187734 Eh
Thermal correction to Gibbs Free Energy 0.126607 Eh
Sum of electronic and zero-point Energies -1042.794467 Eh
Sum of electronic and thermal Energies -1042.779013 Eh
Sum of electronic and thermal Enthalpies -1042.778069 Eh
Sum of electronic and thermal Free Energies -1042.839195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0772 0.1974 -2.6467 5.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8261 -105.7330 -88.3594 4.1465 4.6247 4.5307

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