GENERAL INFO

Title: 000278481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2OS
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: -1010.66661133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 -2.4463 -0.7055 2.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2329 -89.7309 -103.3202 -5.8718 -1.3160 0.3795

JOB |

Energies

Energy Value Units
SCF Done: -1010.66655279 Eh
Zero-point correction 0.251450 Eh
Thermal correction to Energy 0.268721 Eh
Thermal correction to Enthalpy 0.269665 Eh
Thermal correction to Gibbs Free Energy 0.204184 Eh
Sum of electronic and zero-point Energies -1010.415102 Eh
Sum of electronic and thermal Energies -1010.397832 Eh
Sum of electronic and thermal Enthalpies -1010.396888 Eh
Sum of electronic and thermal Free Energies -1010.462369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2198 -2.5417 -0.2009 2.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5092 -90.6211 -102.9323 -5.9450 0.5569 -2.4913

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