GENERAL INFO

Title: 000140502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -800.545994567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1792 0.9292 0.3899 4.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3141 -67.4641 -74.3763 4.5901 1.8914 2.9508

JOB |

Energies

Energy Value Units
SCF Done: -800.546005564 Eh
Zero-point correction 0.154917 Eh
Thermal correction to Energy 0.165656 Eh
Thermal correction to Enthalpy 0.166600 Eh
Thermal correction to Gibbs Free Energy 0.116170 Eh
Sum of electronic and zero-point Energies -800.391088 Eh
Sum of electronic and thermal Energies -800.380349 Eh
Sum of electronic and thermal Enthalpies -800.379405 Eh
Sum of electronic and thermal Free Energies -800.429836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2491 0.6525 -0.0486 4.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1255 -65.7822 -75.1098 2.6233 0.6165 1.8053

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