GENERAL INFO

Title: 000146226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1648.70417285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9124 1.0156 -3.5513 5.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8988 -160.6008 -176.1077 0.1074 5.5169 -1.2320

JOB |

Energies

Energy Value Units
SCF Done: -1648.70407499 Eh
Zero-point correction 0.382022 Eh
Thermal correction to Energy 0.409086 Eh
Thermal correction to Enthalpy 0.410030 Eh
Thermal correction to Gibbs Free Energy 0.318306 Eh
Sum of electronic and zero-point Energies -1648.322053 Eh
Sum of electronic and thermal Energies -1648.294989 Eh
Sum of electronic and thermal Enthalpies -1648.294045 Eh
Sum of electronic and thermal Free Energies -1648.385769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8669 -0.3219 -3.7270 5.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4982 -161.5694 -175.1941 1.4863 -4.6098 3.8187

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