GENERAL INFO

Title: 000075803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1081.08686028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7008 -3.8047 -2.8483 6.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4272 -92.2146 -100.5968 11.6044 -16.7491 -1.6150

JOB |

Energies

Energy Value Units
SCF Done: -1081.08686450 Eh
Zero-point correction 0.179887 Eh
Thermal correction to Energy 0.195443 Eh
Thermal correction to Enthalpy 0.196387 Eh
Thermal correction to Gibbs Free Energy 0.135726 Eh
Sum of electronic and zero-point Energies -1080.906977 Eh
Sum of electronic and thermal Energies -1080.891421 Eh
Sum of electronic and thermal Enthalpies -1080.890477 Eh
Sum of electronic and thermal Free Energies -1080.951138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6895 3.7248 2.9701 6.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5327 -92.2359 -101.3208 -13.1674 15.5593 -1.2209

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