GENERAL INFO

Title: 000061938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 4 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: -1082.50080300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3334 1.0191 -2.5713 2.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1628 -96.0139 -96.2159 -19.4232 -20.1280 -1.8236

JOB |

Energies

Energy Value Units
SCF Done: -1082.50081415 Eh
Zero-point correction 0.213407 Eh
Thermal correction to Energy 0.231980 Eh
Thermal correction to Enthalpy 0.232924 Eh
Thermal correction to Gibbs Free Energy 0.163573 Eh
Sum of electronic and zero-point Energies -1082.287407 Eh
Sum of electronic and thermal Energies -1082.268834 Eh
Sum of electronic and thermal Enthalpies -1082.267890 Eh
Sum of electronic and thermal Free Energies -1082.337242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4134 0.1134 -2.7523 2.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4301 -95.5283 -94.5855 -27.0845 10.5842 0.0756

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