GENERAL INFO

Title: 000064545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 1 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: -1222.98859137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8336 3.7106 -4.2258 6.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0720 -133.0952 -126.3953 11.6384 -14.3559 1.0478

JOB |

Energies

Energy Value Units
SCF Done: -1222.98852176 Eh
Zero-point correction 0.386786 Eh
Thermal correction to Energy 0.406600 Eh
Thermal correction to Enthalpy 0.407544 Eh
Thermal correction to Gibbs Free Energy 0.335434 Eh
Sum of electronic and zero-point Energies -1222.601736 Eh
Sum of electronic and thermal Energies -1222.581922 Eh
Sum of electronic and thermal Enthalpies -1222.580977 Eh
Sum of electronic and thermal Free Energies -1222.653088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1464 -4.5919 -2.9437 6.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8109 -134.8107 -127.5706 12.5003 8.1647 -0.7306

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