GENERAL INFO

Title: 000103883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1120.66906852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7462 2.6663 -1.6795 3.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2048 -98.0887 -98.8925 4.2997 -10.3632 -2.8658

JOB |

Energies

Energy Value Units
SCF Done: -1120.66906730 Eh
Zero-point correction 0.224533 Eh
Thermal correction to Energy 0.242013 Eh
Thermal correction to Enthalpy 0.242957 Eh
Thermal correction to Gibbs Free Energy 0.175854 Eh
Sum of electronic and zero-point Energies -1120.444535 Eh
Sum of electronic and thermal Energies -1120.427054 Eh
Sum of electronic and thermal Enthalpies -1120.426110 Eh
Sum of electronic and thermal Free Energies -1120.493214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 2.7839 -1.4708 3.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2805 -98.5001 -99.5138 5.4432 -10.0520 -2.4130

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