GENERAL INFO

Title: 000103692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -991.537757967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 0.6892 -5.8170 5.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0493 -87.0811 -86.4141 3.3014 1.5027 -0.1258

JOB |

Energies

Energy Value Units
SCF Done: -991.537774140 Eh
Zero-point correction 0.226553 Eh
Thermal correction to Energy 0.242949 Eh
Thermal correction to Enthalpy 0.243894 Eh
Thermal correction to Gibbs Free Energy 0.178958 Eh
Sum of electronic and zero-point Energies -991.311221 Eh
Sum of electronic and thermal Energies -991.294825 Eh
Sum of electronic and thermal Enthalpies -991.293881 Eh
Sum of electronic and thermal Free Energies -991.358816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2325 0.7861 5.7997 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1263 -87.5998 -86.5284 -3.4455 -0.1807 1.4312

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