GENERAL INFO

Title: 000002669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 8 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: -1784.65760303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8408 -2.3598 -6.5916 7.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2939 -175.9414 -168.6661 17.3191 -0.6558 3.8614

JOB |

Energies

Energy Value Units
SCF Done: -1784.65756643 Eh
Zero-point correction 0.369236 Eh
Thermal correction to Energy 0.399621 Eh
Thermal correction to Enthalpy 0.400565 Eh
Thermal correction to Gibbs Free Energy 0.299993 Eh
Sum of electronic and zero-point Energies -1784.288330 Eh
Sum of electronic and thermal Energies -1784.257945 Eh
Sum of electronic and thermal Enthalpies -1784.257001 Eh
Sum of electronic and thermal Free Energies -1784.357573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8520 -0.6571 6.9671 7.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8921 -178.0167 -167.4068 -16.7108 3.9971 -0.8498

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