GENERAL INFO

Title: 000168224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103115
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: -1008.34505048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 1.2666 2.0740 2.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0947 -90.6705 -94.9926 -15.7623 1.0224 1.0153

JOB |

Energies

Energy Value Units
SCF Done: -1008.34501907 Eh
Zero-point correction 0.221340 Eh
Thermal correction to Energy 0.236140 Eh
Thermal correction to Enthalpy 0.237084 Eh
Thermal correction to Gibbs Free Energy 0.178324 Eh
Sum of electronic and zero-point Energies -1008.123679 Eh
Sum of electronic and thermal Energies -1008.108879 Eh
Sum of electronic and thermal Enthalpies -1008.107935 Eh
Sum of electronic and thermal Free Energies -1008.166695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 2.0684 -1.0462 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3961 -89.4992 -96.7776 13.6198 0.8998 -2.3813

Report data Creative Commons License
This HTML file Creative Commons License