GENERAL INFO

Title: 000084001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 4 O 7 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: -1842.17913249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3011 0.1898 1.3730 6.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8636 -196.0279 -180.7788 30.5029 7.5735 2.1962

JOB |

Energies

Energy Value Units
SCF Done: -1842.17907597 Eh
Zero-point correction 0.416461 Eh
Thermal correction to Energy 0.448383 Eh
Thermal correction to Enthalpy 0.449327 Eh
Thermal correction to Gibbs Free Energy 0.347854 Eh
Sum of electronic and zero-point Energies -1841.762615 Eh
Sum of electronic and thermal Energies -1841.730693 Eh
Sum of electronic and thermal Enthalpies -1841.729749 Eh
Sum of electronic and thermal Free Energies -1841.831222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2141 -0.9489 1.4548 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2122 -188.8897 -180.7967 34.0287 -6.2709 -3.8761

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