GENERAL INFO

Title: 000212003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2OS
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: -1008.31333724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8599 1.2776 2.7401 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8974 -90.0331 -94.9250 -14.8896 -5.7501 3.4015

JOB |

Energies

Energy Value Units
SCF Done: -1008.31332777 Eh
Zero-point correction 0.211218 Eh
Thermal correction to Energy 0.225311 Eh
Thermal correction to Enthalpy 0.226255 Eh
Thermal correction to Gibbs Free Energy 0.168103 Eh
Sum of electronic and zero-point Energies -1008.102110 Eh
Sum of electronic and thermal Energies -1008.088017 Eh
Sum of electronic and thermal Enthalpies -1008.087073 Eh
Sum of electronic and thermal Free Energies -1008.145225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8749 0.9672 -2.8545 3.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2372 -89.2181 -94.6950 14.1502 -6.6205 -3.3876

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