GENERAL INFO

Title: 000124130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1685.80097266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8536 0.5017 -2.4039 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0068 -156.6147 -158.8262 -15.5307 2.9431 14.0135

JOB |

Energies

Energy Value Units
SCF Done: -1685.80085416 Eh
Zero-point correction 0.381431 Eh
Thermal correction to Energy 0.407570 Eh
Thermal correction to Enthalpy 0.408514 Eh
Thermal correction to Gibbs Free Energy 0.320683 Eh
Sum of electronic and zero-point Energies -1685.419424 Eh
Sum of electronic and thermal Energies -1685.393285 Eh
Sum of electronic and thermal Enthalpies -1685.392340 Eh
Sum of electronic and thermal Free Energies -1685.480171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 0.4954 -2.3238 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1636 -159.4076 -158.4123 -14.8410 2.0454 15.0905

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