GENERAL INFO

Title: 000277862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2S
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: -1162.90509054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 4.2219 -3.1346 5.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2317 -109.4803 -117.2939 15.8743 -4.0004 9.8433

JOB |

Energies

Energy Value Units
SCF Done: -1162.90505957 Eh
Zero-point correction 0.282704 Eh
Thermal correction to Energy 0.303829 Eh
Thermal correction to Enthalpy 0.304774 Eh
Thermal correction to Gibbs Free Energy 0.229686 Eh
Sum of electronic and zero-point Energies -1162.622355 Eh
Sum of electronic and thermal Energies -1162.601230 Eh
Sum of electronic and thermal Enthalpies -1162.600286 Eh
Sum of electronic and thermal Free Energies -1162.675374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2430 3.9203 -3.7957 5.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1821 -114.3031 -121.2319 9.7004 -2.0146 11.0255

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