GENERAL INFO

Title: 000105335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86809
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: -1803.28598356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1427 0.8974 -0.9150 9.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0621 -168.4745 -194.1145 -41.7448 19.6802 2.8041

JOB |

Energies

Energy Value Units
SCF Done: -1803.28595209 Eh
Zero-point correction 0.374223 Eh
Thermal correction to Energy 0.404705 Eh
Thermal correction to Enthalpy 0.405649 Eh
Thermal correction to Gibbs Free Energy 0.307564 Eh
Sum of electronic and zero-point Energies -1802.911729 Eh
Sum of electronic and thermal Energies -1802.881247 Eh
Sum of electronic and thermal Enthalpies -1802.880303 Eh
Sum of electronic and thermal Free Energies -1802.978388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1018 -1.0266 1.1564 9.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7955 -169.3422 -194.4880 41.0628 -14.5419 5.5851

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