GENERAL INFO

Title: 000100198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81707
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: -1043.24079609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 4.6382 0.0047 4.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5232 -97.7817 -89.8001 -2.5881 7.2081 1.7644

JOB |

Energies

Energy Value Units
SCF Done: -1043.24077940 Eh
Zero-point correction 0.178440 Eh
Thermal correction to Energy 0.192648 Eh
Thermal correction to Enthalpy 0.193592 Eh
Thermal correction to Gibbs Free Energy 0.135438 Eh
Sum of electronic and zero-point Energies -1043.062340 Eh
Sum of electronic and thermal Energies -1043.048131 Eh
Sum of electronic and thermal Enthalpies -1043.047187 Eh
Sum of electronic and thermal Free Energies -1043.105342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7173 -4.6289 0.1766 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5675 -97.7944 -90.1131 -4.1958 -6.6201 -1.3024

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