GENERAL INFO

Title: 000290404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3S
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: -1083.62669044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8263 2.2087 0.3630 6.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3336 -101.9205 -93.8759 16.0092 2.8359 0.3037

JOB |

Energies

Energy Value Units
SCF Done: -1083.62669610 Eh
Zero-point correction 0.224738 Eh
Thermal correction to Energy 0.242577 Eh
Thermal correction to Enthalpy 0.243521 Eh
Thermal correction to Gibbs Free Energy 0.176089 Eh
Sum of electronic and zero-point Energies -1083.401958 Eh
Sum of electronic and thermal Energies -1083.384119 Eh
Sum of electronic and thermal Enthalpies -1083.383175 Eh
Sum of electronic and thermal Free Energies -1083.450607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2118 -3.4017 0.4707 6.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8760 -108.4343 -95.0628 -12.1266 2.2769 4.2892

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