GENERAL INFO

Title: 000052198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 3 S 1
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: -1083.71557836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2637 2.6675 0.5110 2.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1222 -98.3872 -104.9361 3.6799 -5.8939 -4.1326

JOB |

Energies

Energy Value Units
SCF Done: -1083.71554953 Eh
Zero-point correction 0.228497 Eh
Thermal correction to Energy 0.244864 Eh
Thermal correction to Enthalpy 0.245808 Eh
Thermal correction to Gibbs Free Energy 0.183681 Eh
Sum of electronic and zero-point Energies -1083.487053 Eh
Sum of electronic and thermal Energies -1083.470686 Eh
Sum of electronic and thermal Enthalpies -1083.469741 Eh
Sum of electronic and thermal Free Energies -1083.531869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2042 2.1183 -1.7076 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1229 -97.4436 -106.6680 -6.5849 -2.1980 -1.2584

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