GENERAL INFO

Title: 000210036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -1184.05529184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 3.9480 2.6248 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5440 -100.8611 -127.2943 0.8432 9.0546 -9.7174

JOB |

Energies

Energy Value Units
SCF Done: -1184.05531719 Eh
Zero-point correction 0.297375 Eh
Thermal correction to Energy 0.318056 Eh
Thermal correction to Enthalpy 0.319000 Eh
Thermal correction to Gibbs Free Energy 0.247524 Eh
Sum of electronic and zero-point Energies -1183.757942 Eh
Sum of electronic and thermal Energies -1183.737261 Eh
Sum of electronic and thermal Enthalpies -1183.736317 Eh
Sum of electronic and thermal Free Energies -1183.807793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 3.3823 2.6852 4.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7901 -99.2990 -127.1076 -0.9319 11.2821 -5.8346

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