GENERAL INFO

Title: 000180410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 4 O 7 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: -1650.68386068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1274 1.4590 0.3307 5.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2731 -143.3294 -156.6503 4.8729 -8.7918 0.2927

JOB |

Energies

Energy Value Units
SCF Done: -1650.68397735 Eh
Zero-point correction 0.365688 Eh
Thermal correction to Energy 0.395258 Eh
Thermal correction to Enthalpy 0.396202 Eh
Thermal correction to Gibbs Free Energy 0.299004 Eh
Sum of electronic and zero-point Energies -1650.318290 Eh
Sum of electronic and thermal Energies -1650.288719 Eh
Sum of electronic and thermal Enthalpies -1650.287775 Eh
Sum of electronic and thermal Free Energies -1650.384973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3050 0.5087 0.3644 5.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8111 -146.2495 -156.1471 7.8510 -8.3191 2.8058

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