GENERAL INFO

Title: 000050218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 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: -1803.28340660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5514 -1.6513 1.6901 10.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6588 -174.3201 -194.7192 21.1257 15.4630 -1.4549

JOB |

Energies

Energy Value Units
SCF Done: -1803.28337297 Eh
Zero-point correction 0.373470 Eh
Thermal correction to Energy 0.404399 Eh
Thermal correction to Enthalpy 0.405343 Eh
Thermal correction to Gibbs Free Energy 0.305873 Eh
Sum of electronic and zero-point Energies -1802.909903 Eh
Sum of electronic and thermal Energies -1802.878974 Eh
Sum of electronic and thermal Enthalpies -1802.878030 Eh
Sum of electronic and thermal Free Energies -1802.977500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5526 1.8074 1.5166 10.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2816 -174.3916 -194.5629 19.8744 -15.9859 -0.5114

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