GENERAL INFO

Title: 000218669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2OS
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: -970.206453399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 0.2394 -0.2062 0.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3472 -87.8009 -86.8676 -5.3052 -9.6858 1.8397

JOB |

Energies

Energy Value Units
SCF Done: -970.206442978 Eh
Zero-point correction 0.204393 Eh
Thermal correction to Energy 0.217859 Eh
Thermal correction to Enthalpy 0.218803 Eh
Thermal correction to Gibbs Free Energy 0.161612 Eh
Sum of electronic and zero-point Energies -970.002050 Eh
Sum of electronic and thermal Energies -969.988584 Eh
Sum of electronic and thermal Enthalpies -969.987640 Eh
Sum of electronic and thermal Free Energies -970.044831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3114 0.2152 -0.2391 0.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0132 -86.9668 -87.9107 -9.5691 -5.4751 1.6011

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