GENERAL INFO

Title: 000224675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.67513644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3115 -3.1340 2.1851 5.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1006 -89.7033 -113.8519 -10.7296 -1.6846 2.0527

JOB |

Energies

Energy Value Units
SCF Done: -1084.67513326 Eh
Zero-point correction 0.235368 Eh
Thermal correction to Energy 0.251983 Eh
Thermal correction to Enthalpy 0.252927 Eh
Thermal correction to Gibbs Free Energy 0.190554 Eh
Sum of electronic and zero-point Energies -1084.439766 Eh
Sum of electronic and thermal Energies -1084.423150 Eh
Sum of electronic and thermal Enthalpies -1084.422206 Eh
Sum of electronic and thermal Free Energies -1084.484580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3795 3.4692 1.4053 5.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1301 -95.0725 -110.0232 -8.7971 2.1669 -8.2118

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