GENERAL INFO

Title: 000122901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 6 O 5 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: -1836.70736547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4554 -1.6762 -1.5742 10.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7450 -178.3876 -201.4542 -14.7493 -32.4588 -6.5011

JOB |

Energies

Energy Value Units
SCF Done: -1836.70731793 Eh
Zero-point correction 0.378885 Eh
Thermal correction to Energy 0.408083 Eh
Thermal correction to Enthalpy 0.409027 Eh
Thermal correction to Gibbs Free Energy 0.315199 Eh
Sum of electronic and zero-point Energies -1836.328433 Eh
Sum of electronic and thermal Energies -1836.299235 Eh
Sum of electronic and thermal Enthalpies -1836.298291 Eh
Sum of electronic and thermal Free Energies -1836.392118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6857 0.6187 -0.2062 10.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0382 -191.4146 -178.7096 -35.0752 4.9530 8.5596

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