GENERAL INFO

Title: 000283309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2OS
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: -1083.24039447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1577 0.1763 -1.1600 3.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7606 -100.2145 -113.7279 -2.3765 -1.2509 -0.9907

JOB |

Energies

Energy Value Units
SCF Done: -1083.24043574 Eh
Zero-point correction 0.201432 Eh
Thermal correction to Energy 0.215058 Eh
Thermal correction to Enthalpy 0.216002 Eh
Thermal correction to Gibbs Free Energy 0.160599 Eh
Sum of electronic and zero-point Energies -1083.039004 Eh
Sum of electronic and thermal Energies -1083.025378 Eh
Sum of electronic and thermal Enthalpies -1083.024434 Eh
Sum of electronic and thermal Free Energies -1083.079836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0449 0.1589 -1.4325 3.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8678 -100.4929 -112.9694 0.0616 -3.0852 1.3193

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