GENERAL INFO

Title: 000272733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O3S
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: -1084.87040354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9732 1.0587 -5.4588 5.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1591 -91.2163 -100.9555 -0.2108 0.5788 3.0156

JOB |

Energies

Energy Value Units
SCF Done: -1084.87032200 Eh
Zero-point correction 0.250119 Eh
Thermal correction to Energy 0.266401 Eh
Thermal correction to Enthalpy 0.267345 Eh
Thermal correction to Gibbs Free Energy 0.205025 Eh
Sum of electronic and zero-point Energies -1084.620203 Eh
Sum of electronic and thermal Energies -1084.603921 Eh
Sum of electronic and thermal Enthalpies -1084.602977 Eh
Sum of electronic and thermal Free Energies -1084.665297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6560 4.6368 -3.1528 5.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5698 -97.6817 -94.0263 -7.5786 -1.2481 3.6821

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