GENERAL INFO

Title: 000142617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.531195440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2213 0.1450 0.0004 1.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9143 -47.8231 -66.4822 2.5658 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -797.531228147 Eh
Zero-point correction 0.116716 Eh
Thermal correction to Energy 0.124575 Eh
Thermal correction to Enthalpy 0.125519 Eh
Thermal correction to Gibbs Free Energy 0.084133 Eh
Sum of electronic and zero-point Energies -797.414512 Eh
Sum of electronic and thermal Energies -797.406654 Eh
Sum of electronic and thermal Enthalpies -797.405709 Eh
Sum of electronic and thermal Free Energies -797.447095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2719 1.1831 0.0000 1.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5557 -46.1887 -66.4829 -5.8692 0.0005 0.0006

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