GENERAL INFO

Title: 000118833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1067.44693652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7074 0.5278 1.1415 8.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5033 -95.1195 -102.5193 3.3530 8.9586 -2.4849

JOB |

Energies

Energy Value Units
SCF Done: -1067.44693386 Eh
Zero-point correction 0.236588 Eh
Thermal correction to Energy 0.253443 Eh
Thermal correction to Enthalpy 0.254387 Eh
Thermal correction to Gibbs Free Energy 0.191433 Eh
Sum of electronic and zero-point Energies -1067.210346 Eh
Sum of electronic and thermal Energies -1067.193491 Eh
Sum of electronic and thermal Enthalpies -1067.192546 Eh
Sum of electronic and thermal Free Energies -1067.255501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6872 -0.4815 1.3050 8.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6384 -95.1458 -102.8738 3.1462 -8.8889 2.6234

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