GENERAL INFO

Title: 000162527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 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: -1968.70860586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3102 -0.6208 5.3798 16.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6140 -187.9120 -202.1722 1.9044 -20.4894 -4.5163

JOB |

Energies

Energy Value Units
SCF Done: -1968.70856742 Eh
Zero-point correction 0.365230 Eh
Thermal correction to Energy 0.398134 Eh
Thermal correction to Enthalpy 0.399078 Eh
Thermal correction to Gibbs Free Energy 0.289256 Eh
Sum of electronic and zero-point Energies -1968.343338 Eh
Sum of electronic and thermal Energies -1968.310433 Eh
Sum of electronic and thermal Enthalpies -1968.309489 Eh
Sum of electronic and thermal Free Energies -1968.419311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3544 -1.1309 -5.1668 16.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4374 -187.1795 -203.2587 -5.8087 -20.5166 1.4590

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