GENERAL INFO

Title: 000004391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1197.86249174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1789 2.5530 -6.3563 8.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8941 -112.4461 -113.4418 2.5688 11.9797 3.3136

JOB |

Energies

Energy Value Units
SCF Done: -1197.86238664 Eh
Zero-point correction 0.257961 Eh
Thermal correction to Energy 0.276710 Eh
Thermal correction to Enthalpy 0.277654 Eh
Thermal correction to Gibbs Free Energy 0.210886 Eh
Sum of electronic and zero-point Energies -1197.604425 Eh
Sum of electronic and thermal Energies -1197.585677 Eh
Sum of electronic and thermal Enthalpies -1197.584732 Eh
Sum of electronic and thermal Free Energies -1197.651501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3589 2.4282 -6.2837 8.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0680 -112.8152 -114.3394 -2.0141 10.9509 1.5182

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