GENERAL INFO

Title: 000044093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 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: -1029.58573255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2775 -4.1189 -0.2509 4.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2062 -87.3372 -97.0760 6.1392 8.5363 -3.0336

JOB |

Energies

Energy Value Units
SCF Done: -1029.58566229 Eh
Zero-point correction 0.232261 Eh
Thermal correction to Energy 0.246999 Eh
Thermal correction to Enthalpy 0.247943 Eh
Thermal correction to Gibbs Free Energy 0.189449 Eh
Sum of electronic and zero-point Energies -1029.353401 Eh
Sum of electronic and thermal Energies -1029.338664 Eh
Sum of electronic and thermal Enthalpies -1029.337719 Eh
Sum of electronic and thermal Free Energies -1029.396214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8410 2.7951 3.1849 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2546 -89.3771 -95.4412 3.5033 -10.0467 3.0848

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