GENERAL INFO

Title: 000269394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3S
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: -1081.08499338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4301 3.5651 3.5017 5.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0462 -99.7158 -97.3141 9.2341 6.2853 12.9471

JOB |

Energies

Energy Value Units
SCF Done: -1081.08496428 Eh
Zero-point correction 0.180361 Eh
Thermal correction to Energy 0.195222 Eh
Thermal correction to Enthalpy 0.196167 Eh
Thermal correction to Gibbs Free Energy 0.137702 Eh
Sum of electronic and zero-point Energies -1080.904604 Eh
Sum of electronic and thermal Energies -1080.889742 Eh
Sum of electronic and thermal Enthalpies -1080.888798 Eh
Sum of electronic and thermal Free Energies -1080.947263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5026 -3.5641 3.9894 5.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0381 -107.5035 -95.2091 5.7575 -8.7769 -9.1839

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