GENERAL INFO

Title: 000153909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 6 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: -1703.10300268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6426 -0.4578 3.0876 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8220 -139.6001 -171.0848 -29.1947 5.4269 7.7596

JOB |

Energies

Energy Value Units
SCF Done: -1703.10287534 Eh
Zero-point correction 0.316708 Eh
Thermal correction to Energy 0.344508 Eh
Thermal correction to Enthalpy 0.345452 Eh
Thermal correction to Gibbs Free Energy 0.253996 Eh
Sum of electronic and zero-point Energies -1702.786167 Eh
Sum of electronic and thermal Energies -1702.758367 Eh
Sum of electronic and thermal Enthalpies -1702.757423 Eh
Sum of electronic and thermal Free Energies -1702.848880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 0.9241 3.0260 3.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1417 -143.8016 -168.5081 -29.6065 -1.9233 -14.0481

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