GENERAL INFO

Title: 000264371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NS
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: -914.671148136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 4.4567 1.3098 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3156 -98.0787 -89.1959 -1.0040 -4.3281 -5.5242

JOB |

Energies

Energy Value Units
SCF Done: -914.671153184 Eh
Zero-point correction 0.171127 Eh
Thermal correction to Energy 0.183223 Eh
Thermal correction to Enthalpy 0.184167 Eh
Thermal correction to Gibbs Free Energy 0.130528 Eh
Sum of electronic and zero-point Energies -914.500026 Eh
Sum of electronic and thermal Energies -914.487930 Eh
Sum of electronic and thermal Enthalpies -914.486986 Eh
Sum of electronic and thermal Free Energies -914.540625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4002 -4.2876 1.1100 4.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4510 -97.3256 -86.6807 10.1724 2.4354 1.7174

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