GENERAL INFO

Title: 000233141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135612
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: -969.049201828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 4.1288 -1.6330 4.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0670 -88.9635 -87.2328 5.4412 -2.5395 -0.0696

JOB |

Energies

Energy Value Units
SCF Done: -969.049157211 Eh
Zero-point correction 0.181129 Eh
Thermal correction to Energy 0.193265 Eh
Thermal correction to Enthalpy 0.194209 Eh
Thermal correction to Gibbs Free Energy 0.141034 Eh
Sum of electronic and zero-point Energies -968.868028 Eh
Sum of electronic and thermal Energies -968.855892 Eh
Sum of electronic and thermal Enthalpies -968.854948 Eh
Sum of electronic and thermal Free Energies -968.908123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2932 -4.3669 0.5693 4.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7588 -89.7574 -87.2580 -3.6461 1.1072 -0.8151

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