GENERAL INFO

Title: 000268621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NS
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: -837.388542600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 -1.7006 -0.0798 5.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7596 -67.4582 -80.3551 4.3566 0.1984 0.0766

JOB |

Energies

Energy Value Units
SCF Done: -837.388548678 Eh
Zero-point correction 0.137799 Eh
Thermal correction to Energy 0.148072 Eh
Thermal correction to Enthalpy 0.149016 Eh
Thermal correction to Gibbs Free Energy 0.101871 Eh
Sum of electronic and zero-point Energies -837.250750 Eh
Sum of electronic and thermal Energies -837.240477 Eh
Sum of electronic and thermal Enthalpies -837.239532 Eh
Sum of electronic and thermal Free Energies -837.286677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0825 1.6465 0.0006 5.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3995 -66.9332 -80.3528 -3.3858 -0.0034 -0.0001

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