GENERAL INFO

Title: 000051193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32448
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: -1029.55554519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2347 3.0899 2.9848 4.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0859 -83.5969 -95.7588 -1.8439 -1.4568 -10.9795

JOB |

Energies

Energy Value Units
SCF Done: -1029.55549216 Eh
Zero-point correction 0.230128 Eh
Thermal correction to Energy 0.248024 Eh
Thermal correction to Enthalpy 0.248968 Eh
Thermal correction to Gibbs Free Energy 0.178740 Eh
Sum of electronic and zero-point Energies -1029.325364 Eh
Sum of electronic and thermal Energies -1029.307468 Eh
Sum of electronic and thermal Enthalpies -1029.306524 Eh
Sum of electronic and thermal Free Energies -1029.376752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7697 2.9946 2.9918 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0775 -83.8740 -95.9187 -3.2785 -0.7575 -10.9574

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