GENERAL INFO

Title: 000195943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1031.13992640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7117 -4.3926 1.7374 6.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3565 -52.5088 -88.9565 4.2779 -2.5504 2.4503

JOB |

Energies

Energy Value Units
SCF Done: -1031.13994337 Eh
Zero-point correction 0.267999 Eh
Thermal correction to Energy 0.285275 Eh
Thermal correction to Enthalpy 0.286219 Eh
Thermal correction to Gibbs Free Energy 0.222418 Eh
Sum of electronic and zero-point Energies -1030.871944 Eh
Sum of electronic and thermal Energies -1030.854669 Eh
Sum of electronic and thermal Enthalpies -1030.853724 Eh
Sum of electronic and thermal Free Energies -1030.917525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4593 4.5880 -1.8970 5.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0023 -62.1177 -88.5770 5.7167 -1.6987 -6.0887

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