GENERAL INFO

Title: 000094880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 S 1
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: -930.771394033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3241 0.4701 0.0000 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6015 -77.2880 -94.9949 7.9491 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -930.771402071 Eh
Zero-point correction 0.162987 Eh
Thermal correction to Energy 0.173845 Eh
Thermal correction to Enthalpy 0.174789 Eh
Thermal correction to Gibbs Free Energy 0.126628 Eh
Sum of electronic and zero-point Energies -930.608415 Eh
Sum of electronic and thermal Energies -930.597557 Eh
Sum of electronic and thermal Enthalpies -930.596613 Eh
Sum of electronic and thermal Free Energies -930.644774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3033 -0.5630 0.0000 2.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7247 -76.5560 -94.9947 -8.5154 0.0004 -0.0007

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