GENERAL INFO

Title: 000279833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O7S
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: -1842.16119793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4177 7.5869 -3.1924 11.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4258 -160.6788 -194.5438 59.9911 -11.9392 8.2237

JOB |

Energies

Energy Value Units
SCF Done: -1842.16110361 Eh
Zero-point correction 0.417528 Eh
Thermal correction to Energy 0.449393 Eh
Thermal correction to Enthalpy 0.450338 Eh
Thermal correction to Gibbs Free Energy 0.347520 Eh
Sum of electronic and zero-point Energies -1841.743575 Eh
Sum of electronic and thermal Energies -1841.711710 Eh
Sum of electronic and thermal Enthalpies -1841.710766 Eh
Sum of electronic and thermal Free Energies -1841.813584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9981 -7.0772 2.9498 11.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0409 -167.7683 -195.3542 -59.7529 10.2207 10.7702

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