GENERAL INFO

Title: 000268618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2OS
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: -1007.06874538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7707 1.2435 1.0108 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1360 -98.8127 -97.7314 5.2731 -0.4661 0.6991

JOB |

Energies

Energy Value Units
SCF Done: -1007.06872706 Eh
Zero-point correction 0.187149 Eh
Thermal correction to Energy 0.200736 Eh
Thermal correction to Enthalpy 0.201680 Eh
Thermal correction to Gibbs Free Energy 0.145112 Eh
Sum of electronic and zero-point Energies -1006.881578 Eh
Sum of electronic and thermal Energies -1006.867991 Eh
Sum of electronic and thermal Enthalpies -1006.867047 Eh
Sum of electronic and thermal Free Energies -1006.923615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9002 1.3104 0.6101 2.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4104 -99.1501 -97.0241 4.3871 -2.6928 0.4200

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