GENERAL INFO

Title: 000057216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -932.419524223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9778 2.2120 1.9587 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3796 -85.2103 -77.0606 6.8226 1.4084 -0.7907

JOB |

Energies

Energy Value Units
SCF Done: -932.419519637 Eh
Zero-point correction 0.210871 Eh
Thermal correction to Energy 0.226314 Eh
Thermal correction to Enthalpy 0.227258 Eh
Thermal correction to Gibbs Free Energy 0.164072 Eh
Sum of electronic and zero-point Energies -932.208649 Eh
Sum of electronic and thermal Energies -932.193206 Eh
Sum of electronic and thermal Enthalpies -932.192261 Eh
Sum of electronic and thermal Free Energies -932.255447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 -2.6275 -1.3514 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7339 -85.4493 -77.1008 -6.2182 0.0718 0.5767

Report data Creative Commons License
This HTML file Creative Commons License