GENERAL INFO

Title: 000100918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 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: -1721.27473085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2934 1.7216 -1.4876 14.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1471 -176.6773 -172.6525 -22.0557 25.9221 3.3336

JOB |

Energies

Energy Value Units
SCF Done: -1721.27470892 Eh
Zero-point correction 0.337500 Eh
Thermal correction to Energy 0.365444 Eh
Thermal correction to Enthalpy 0.366389 Eh
Thermal correction to Gibbs Free Energy 0.276242 Eh
Sum of electronic and zero-point Energies -1720.937209 Eh
Sum of electronic and thermal Energies -1720.909265 Eh
Sum of electronic and thermal Enthalpies -1720.908320 Eh
Sum of electronic and thermal Free Energies -1720.998467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0621 -3.4225 -0.1624 14.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4728 -173.1311 -171.2791 32.5808 -2.1160 -1.9519

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