GENERAL INFO

Title: 000131299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 6 S 2
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: -1915.70851275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 -2.2324 -0.5366 4.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4121 -159.3315 -157.2593 -9.3606 16.8095 -5.4214

JOB |

Energies

Energy Value Units
SCF Done: -1915.70847941 Eh
Zero-point correction 0.298760 Eh
Thermal correction to Energy 0.325118 Eh
Thermal correction to Enthalpy 0.326062 Eh
Thermal correction to Gibbs Free Energy 0.237671 Eh
Sum of electronic and zero-point Energies -1915.409719 Eh
Sum of electronic and thermal Energies -1915.383361 Eh
Sum of electronic and thermal Enthalpies -1915.382417 Eh
Sum of electronic and thermal Free Energies -1915.470808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1508 -2.4187 0.6399 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4809 -156.7971 -157.8188 12.7543 16.3129 6.3797

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