GENERAL INFO

Title: 000289924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2S
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: -891.493666050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6433 1.1308 -0.0001 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1328 -82.4982 -85.6670 -9.9378 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -891.493666931 Eh
Zero-point correction 0.134653 Eh
Thermal correction to Energy 0.143729 Eh
Thermal correction to Enthalpy 0.144673 Eh
Thermal correction to Gibbs Free Energy 0.100007 Eh
Sum of electronic and zero-point Energies -891.359014 Eh
Sum of electronic and thermal Energies -891.349938 Eh
Sum of electronic and thermal Enthalpies -891.348994 Eh
Sum of electronic and thermal Free Energies -891.393660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 -1.1420 0.0001 1.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9934 -82.1852 -85.6670 9.4886 0.0002 -0.0001

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