GENERAL INFO

Title: 000130280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66707
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: -1007.56332979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8029 2.9020 -0.2623 3.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9201 -70.9373 -90.9471 -3.2358 -3.2556 1.0243

JOB |

Energies

Energy Value Units
SCF Done: -1007.56332949 Eh
Zero-point correction 0.215106 Eh
Thermal correction to Energy 0.231828 Eh
Thermal correction to Enthalpy 0.232772 Eh
Thermal correction to Gibbs Free Energy 0.167597 Eh
Sum of electronic and zero-point Energies -1007.348224 Eh
Sum of electronic and thermal Energies -1007.331502 Eh
Sum of electronic and thermal Enthalpies -1007.330558 Eh
Sum of electronic and thermal Free Energies -1007.395732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9295 2.8240 0.2074 3.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7290 -71.7660 -90.1959 -2.9120 -3.4717 3.5821

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