GENERAL INFO

Title: 000133864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.46692983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0574 -3.4180 1.0736 7.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4887 -91.8978 -130.7547 -12.9373 15.2655 7.0247

JOB |

Energies

Energy Value Units
SCF Done: -1500.46699951 Eh
Zero-point correction 0.352638 Eh
Thermal correction to Energy 0.378774 Eh
Thermal correction to Enthalpy 0.379719 Eh
Thermal correction to Gibbs Free Energy 0.294271 Eh
Sum of electronic and zero-point Energies -1500.114362 Eh
Sum of electronic and thermal Energies -1500.088225 Eh
Sum of electronic and thermal Enthalpies -1500.087281 Eh
Sum of electronic and thermal Free Energies -1500.172728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8037 1.2685 1.8214 6.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3945 -87.8077 -132.2099 8.4264 13.7843 -8.8112

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