GENERAL INFO

Title: 000049055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2 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: -1187.52267178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2656 2.3332 -1.8886 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5305 -124.4605 -123.5074 0.5405 -9.0198 -1.9457

JOB |

Energies

Energy Value Units
SCF Done: -1187.52255389 Eh
Zero-point correction 0.351613 Eh
Thermal correction to Energy 0.372625 Eh
Thermal correction to Enthalpy 0.373570 Eh
Thermal correction to Gibbs Free Energy 0.298669 Eh
Sum of electronic and zero-point Energies -1187.170941 Eh
Sum of electronic and thermal Energies -1187.149928 Eh
Sum of electronic and thermal Enthalpies -1187.148984 Eh
Sum of electronic and thermal Free Energies -1187.223885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1111 3.0474 -0.3010 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6353 -119.7098 -125.9657 -7.5004 -5.9539 0.6712

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