GENERAL INFO

Title: 000037624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1897.21007168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -1.2117 4.2771 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5596 -193.8661 -202.2074 13.8117 -3.1684 8.6114

JOB |

Energies

Energy Value Units
SCF Done: -1897.20998091 Eh
Zero-point correction 0.421289 Eh
Thermal correction to Energy 0.451378 Eh
Thermal correction to Enthalpy 0.452322 Eh
Thermal correction to Gibbs Free Energy 0.356339 Eh
Sum of electronic and zero-point Energies -1896.788692 Eh
Sum of electronic and thermal Energies -1896.758603 Eh
Sum of electronic and thermal Enthalpies -1896.757659 Eh
Sum of electronic and thermal Free Energies -1896.853642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0348 0.1367 4.4427 4.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0563 -189.9312 -206.3800 13.7842 6.6928 -5.4769

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