GENERAL INFO

Title: 000089618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 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: -1193.23309937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 1.1309 4.9751 5.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5980 -98.1003 -101.5308 -21.4313 6.5048 -0.1829

JOB |

Energies

Energy Value Units
SCF Done: -1193.23311109 Eh
Zero-point correction 0.182742 Eh
Thermal correction to Energy 0.198853 Eh
Thermal correction to Enthalpy 0.199797 Eh
Thermal correction to Gibbs Free Energy 0.137248 Eh
Sum of electronic and zero-point Energies -1193.050369 Eh
Sum of electronic and thermal Energies -1193.034258 Eh
Sum of electronic and thermal Enthalpies -1193.033314 Eh
Sum of electronic and thermal Free Energies -1193.095863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8311 2.0895 4.7021 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8758 -100.1328 -103.2380 -20.9325 11.4100 1.0496

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