GENERAL INFO

Title: 000191618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1163.09209895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8762 -1.6305 -1.3819 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3640 -124.2629 -109.4127 -7.2800 2.3271 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -1163.09212094 Eh
Zero-point correction 0.291095 Eh
Thermal correction to Energy 0.309562 Eh
Thermal correction to Enthalpy 0.310506 Eh
Thermal correction to Gibbs Free Energy 0.242004 Eh
Sum of electronic and zero-point Energies -1162.801026 Eh
Sum of electronic and thermal Energies -1162.782559 Eh
Sum of electronic and thermal Enthalpies -1162.781615 Eh
Sum of electronic and thermal Free Energies -1162.850117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0287 -1.8800 -0.6618 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6939 -123.5234 -110.8203 -5.4963 4.3370 4.7578

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