GENERAL INFO

Title: 000180414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1007.55998581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5289 1.1333 -2.1231 3.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9701 -88.8743 -90.3849 9.5533 7.3795 2.2666

JOB |

Energies

Energy Value Units
SCF Done: -1007.55994380 Eh
Zero-point correction 0.215242 Eh
Thermal correction to Energy 0.231820 Eh
Thermal correction to Enthalpy 0.232764 Eh
Thermal correction to Gibbs Free Energy 0.167787 Eh
Sum of electronic and zero-point Energies -1007.344702 Eh
Sum of electronic and thermal Energies -1007.328124 Eh
Sum of electronic and thermal Enthalpies -1007.327180 Eh
Sum of electronic and thermal Free Energies -1007.392156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6009 -2.3051 0.3286 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3817 -91.6490 -89.9093 -5.8978 -7.3603 0.7231

Report data Creative Commons License
This HTML file Creative Commons License