GENERAL INFO

Title: 000131369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 2 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: -1008.46259963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6809 0.3063 2.4667 5.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3261 -86.3689 -91.7142 21.3554 -7.0472 -0.7294

JOB |

Energies

Energy Value Units
SCF Done: -1008.46258595 Eh
Zero-point correction 0.224386 Eh
Thermal correction to Energy 0.239289 Eh
Thermal correction to Enthalpy 0.240233 Eh
Thermal correction to Gibbs Free Energy 0.179705 Eh
Sum of electronic and zero-point Energies -1008.238200 Eh
Sum of electronic and thermal Energies -1008.223297 Eh
Sum of electronic and thermal Enthalpies -1008.222353 Eh
Sum of electronic and thermal Free Energies -1008.282881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6628 -0.4810 2.4735 5.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6914 -83.3896 -92.3128 20.1855 -3.4893 0.3510

Report data Creative Commons License
This HTML file Creative Commons License