GENERAL INFO

Title: 000211345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2OS
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: -969.041798987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8668 -0.7184 1.9346 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1250 -85.3662 -90.9974 11.3950 -3.3640 -1.9313

JOB |

Energies

Energy Value Units
SCF Done: -969.041853453 Eh
Zero-point correction 0.183958 Eh
Thermal correction to Energy 0.195661 Eh
Thermal correction to Enthalpy 0.196605 Eh
Thermal correction to Gibbs Free Energy 0.146111 Eh
Sum of electronic and zero-point Energies -968.857896 Eh
Sum of electronic and thermal Energies -968.846193 Eh
Sum of electronic and thermal Enthalpies -968.845249 Eh
Sum of electronic and thermal Free Energies -968.895742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8989 -0.7699 -1.8844 2.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2434 -86.9652 -90.2046 -10.6169 -3.8065 2.2324

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