GENERAL INFO

Title: 000282867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N4O6S
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: -1882.03922426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8672 1.2461 -4.2722 9.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4996 -211.0415 -215.8205 -7.4659 18.4221 1.8644

JOB |

Energies

Energy Value Units
SCF Done: -1882.03920964 Eh
Zero-point correction 0.453387 Eh
Thermal correction to Energy 0.483565 Eh
Thermal correction to Enthalpy 0.484509 Eh
Thermal correction to Gibbs Free Energy 0.387910 Eh
Sum of electronic and zero-point Energies -1881.585823 Eh
Sum of electronic and thermal Energies -1881.555645 Eh
Sum of electronic and thermal Enthalpies -1881.554701 Eh
Sum of electronic and thermal Free Energies -1881.651300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5498 3.1465 3.9263 9.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6382 -212.3942 -210.5031 15.5690 10.6658 -0.7448

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