GENERAL INFO

Title: 000252536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159151
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: -1083.48695908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2937 4.8777 -0.2128 7.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3477 -98.2751 -98.8147 6.4984 6.9150 5.1740

JOB |

Energies

Energy Value Units
SCF Done: -1083.48696510 Eh
Zero-point correction 0.225304 Eh
Thermal correction to Energy 0.241885 Eh
Thermal correction to Enthalpy 0.242830 Eh
Thermal correction to Gibbs Free Energy 0.179938 Eh
Sum of electronic and zero-point Energies -1083.261661 Eh
Sum of electronic and thermal Energies -1083.245080 Eh
Sum of electronic and thermal Enthalpies -1083.244135 Eh
Sum of electronic and thermal Free Energies -1083.307027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0701 -4.0660 -3.1022 7.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1261 -95.6337 -103.6733 8.1614 -3.4294 -2.3992

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