GENERAL INFO

Title: 000005232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -1199.21205412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2348 3.1854 2.2655 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1129 -113.4613 -112.4293 -4.1174 3.9401 -7.2649

JOB |

Energies

Energy Value Units
SCF Done: -1199.21210950 Eh
Zero-point correction 0.277524 Eh
Thermal correction to Energy 0.297647 Eh
Thermal correction to Enthalpy 0.298591 Eh
Thermal correction to Gibbs Free Energy 0.227977 Eh
Sum of electronic and zero-point Energies -1198.934585 Eh
Sum of electronic and thermal Energies -1198.914462 Eh
Sum of electronic and thermal Enthalpies -1198.913518 Eh
Sum of electronic and thermal Free Energies -1198.984132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6611 -3.3517 1.6756 4.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2799 -116.3108 -110.2560 -0.6645 -5.1227 5.8872

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