GENERAL INFO

Title: 000113249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1895.63860892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4180 0.6772 2.3198 12.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7068 -219.9022 -194.0845 27.4732 20.6117 -6.5164

JOB |

Energies

Energy Value Units
SCF Done: -1895.63858764 Eh
Zero-point correction 0.389392 Eh
Thermal correction to Energy 0.421292 Eh
Thermal correction to Enthalpy 0.422237 Eh
Thermal correction to Gibbs Free Energy 0.320361 Eh
Sum of electronic and zero-point Energies -1895.249196 Eh
Sum of electronic and thermal Energies -1895.217295 Eh
Sum of electronic and thermal Enthalpies -1895.216351 Eh
Sum of electronic and thermal Free Energies -1895.318227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4550 0.7183 2.0987 12.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7092 -219.7584 -193.8376 26.7244 19.6176 -7.8405

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