GENERAL INFO

Title: 000111140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 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: -721.982640868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5563 -1.2807 -0.0089 5.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7730 -53.2956 -63.3917 1.0331 0.0150 0.0414

JOB |

Energies

Energy Value Units
SCF Done: -721.982630049 Eh
Zero-point correction 0.096414 Eh
Thermal correction to Energy 0.104710 Eh
Thermal correction to Enthalpy 0.105655 Eh
Thermal correction to Gibbs Free Energy 0.062400 Eh
Sum of electronic and zero-point Energies -721.886216 Eh
Sum of electronic and thermal Energies -721.877920 Eh
Sum of electronic and thermal Enthalpies -721.876975 Eh
Sum of electronic and thermal Free Energies -721.920231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4652 1.6261 0.0022 5.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8084 -52.9855 -63.3919 -1.9153 -0.0046 0.0237

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