GENERAL INFO

Title: 000212001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124247
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: -969.058664809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9023 -4.2462 1.7351 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0009 -82.0069 -88.0693 8.8320 -6.6945 -1.5321

JOB |

Energies

Energy Value Units
SCF Done: -969.058645625 Eh
Zero-point correction 0.183041 Eh
Thermal correction to Energy 0.195864 Eh
Thermal correction to Enthalpy 0.196808 Eh
Thermal correction to Gibbs Free Energy 0.141566 Eh
Sum of electronic and zero-point Energies -968.875605 Eh
Sum of electronic and thermal Energies -968.862782 Eh
Sum of electronic and thermal Enthalpies -968.861838 Eh
Sum of electronic and thermal Free Energies -968.917080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6176 -4.1458 2.0702 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8000 -82.2051 -87.9490 8.2407 -7.4569 -1.6420

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