GENERAL INFO

Title: 000002550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184
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: -1029.58573025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2448 -4.0983 -0.2792 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0797 -87.3545 -97.1274 6.0107 8.5821 -2.8715

JOB |

Energies

Energy Value Units
SCF Done: -1029.58566181 Eh
Zero-point correction 0.232283 Eh
Thermal correction to Energy 0.247013 Eh
Thermal correction to Enthalpy 0.247957 Eh
Thermal correction to Gibbs Free Energy 0.189489 Eh
Sum of electronic and zero-point Energies -1029.353379 Eh
Sum of electronic and thermal Energies -1029.338649 Eh
Sum of electronic and thermal Enthalpies -1029.337705 Eh
Sum of electronic and thermal Free Energies -1029.396172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8079 2.7857 3.1644 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1299 -89.4686 -95.4641 3.5471 -9.9929 3.0475

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