GENERAL INFO

Title: 000162319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 4 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: -1722.15821520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6573 -5.1998 -3.8498 10.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2628 -177.6811 -185.3068 -32.4206 6.8906 12.1061

JOB |

Energies

Energy Value Units
SCF Done: -1722.15816828 Eh
Zero-point correction 0.343981 Eh
Thermal correction to Energy 0.371741 Eh
Thermal correction to Enthalpy 0.372685 Eh
Thermal correction to Gibbs Free Energy 0.282241 Eh
Sum of electronic and zero-point Energies -1721.814187 Eh
Sum of electronic and thermal Energies -1721.786427 Eh
Sum of electronic and thermal Enthalpies -1721.785483 Eh
Sum of electronic and thermal Free Energies -1721.875927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6162 -5.1388 4.0108 10.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5431 -180.4202 -180.4305 2.2144 31.4718 -11.8203

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