GENERAL INFO

Title: 000188307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117907
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: -1081.22874239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7007 0.6795 3.5300 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9867 -92.0213 -86.8569 -10.2200 -0.5467 -1.7148

JOB |

Energies

Energy Value Units
SCF Done: -1081.22869317 Eh
Zero-point correction 0.182927 Eh
Thermal correction to Energy 0.197448 Eh
Thermal correction to Enthalpy 0.198392 Eh
Thermal correction to Gibbs Free Energy 0.139366 Eh
Sum of electronic and zero-point Energies -1081.045767 Eh
Sum of electronic and thermal Energies -1081.031246 Eh
Sum of electronic and thermal Enthalpies -1081.030301 Eh
Sum of electronic and thermal Free Energies -1081.089327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1390 3.6110 -1.6141 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5455 -86.3924 -93.4600 7.3019 9.5191 -1.4023

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