GENERAL INFO

Title: 000299066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188360
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: -1081.18891901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1992 1.6111 -1.3438 9.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5031 -91.8979 -96.4263 -2.6421 0.9573 2.0733

JOB |

Energies

Energy Value Units
SCF Done: -1081.18894190 Eh
Zero-point correction 0.181496 Eh
Thermal correction to Energy 0.196110 Eh
Thermal correction to Enthalpy 0.197054 Eh
Thermal correction to Gibbs Free Energy 0.137569 Eh
Sum of electronic and zero-point Energies -1081.007446 Eh
Sum of electronic and thermal Energies -1080.992832 Eh
Sum of electronic and thermal Enthalpies -1080.991888 Eh
Sum of electronic and thermal Free Energies -1081.051373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1873 -2.0756 -0.5540 9.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5034 -93.1134 -95.4422 -3.4405 -1.3980 -2.8879

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