GENERAL INFO

Title: 000001078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 6 O 3 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: -1497.79017910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6055 -2.0408 -0.0351 14.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2066 -101.6564 -137.7829 13.5013 26.2211 1.1116

JOB |

Energies

Energy Value Units
SCF Done: -1497.79026212 Eh
Zero-point correction 0.379683 Eh
Thermal correction to Energy 0.404949 Eh
Thermal correction to Enthalpy 0.405894 Eh
Thermal correction to Gibbs Free Energy 0.322772 Eh
Sum of electronic and zero-point Energies -1497.410579 Eh
Sum of electronic and thermal Energies -1497.385313 Eh
Sum of electronic and thermal Enthalpies -1497.384369 Eh
Sum of electronic and thermal Free Energies -1497.467490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3303 -3.9782 -2.3482 11.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1830 -103.8162 -146.2590 7.2098 -14.0052 -2.2647

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