GENERAL INFO

Title: 000165031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1403.97400498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7155 -2.9509 3.1671 5.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5194 -142.5780 -125.5373 3.1372 -14.3079 12.5081

JOB |

Energies

Energy Value Units
SCF Done: -1403.97401550 Eh
Zero-point correction 0.341377 Eh
Thermal correction to Energy 0.366520 Eh
Thermal correction to Enthalpy 0.367465 Eh
Thermal correction to Gibbs Free Energy 0.282406 Eh
Sum of electronic and zero-point Energies -1403.632639 Eh
Sum of electronic and thermal Energies -1403.607495 Eh
Sum of electronic and thermal Enthalpies -1403.606551 Eh
Sum of electronic and thermal Free Energies -1403.691610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9924 2.4627 -3.2473 5.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6534 -118.1350 -145.7253 13.0280 -8.7735 6.2313

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