GENERAL INFO

Title: 000002086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/439
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: -932.357433611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 -2.0276 2.0718 3.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9755 -76.8163 -81.4210 -0.1670 -10.0288 -1.2067

JOB |

Energies

Energy Value Units
SCF Done: -932.357392136 Eh
Zero-point correction 0.207776 Eh
Thermal correction to Energy 0.223512 Eh
Thermal correction to Enthalpy 0.224456 Eh
Thermal correction to Gibbs Free Energy 0.163335 Eh
Sum of electronic and zero-point Energies -932.149616 Eh
Sum of electronic and thermal Energies -932.133880 Eh
Sum of electronic and thermal Enthalpies -932.132936 Eh
Sum of electronic and thermal Free Energies -932.194057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2017 -2.4386 -1.5967 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3940 -75.7684 -82.1399 -2.8491 -9.9821 0.3353

Report data Creative Commons License
This HTML file Creative Commons License